List of Publications of Joel M. Bowman - ACS Publications

Special Issue Preface pubs.acs.org/JPCA

List of Publications of Joel M. Bowman 15. J. M. Bowman and J. Arruda, Static rotation and quasiclassical total cross sections for atom-rigid rotor scattering: 4He + I2 (J = 12) → 4He + I2 (J′), Chem. Phys. Lett. 41 (1), 43−45 (1976). 16. C. J. Ray and J. M. Bowman, Quasiclassical studies of rigid rotor-solid surface diffraction scattering, J. Chem. Phys. 66 (3), 1122−1126 (1977). 17. S. C. Leasure and J. M. Bowman, Fully converged sudden rotation total integral cross sections for 4He + H2 (v = 0, J = 0) → 4He + H2 (v′ = 1 J′), Chem. Phys. Lett. 48 (1), 179−183 (1977). 18. J. M. Bowman and S. C. Leasure, Sudden rotation calculations of atom-molecule scattering, J. Chem. Phys. 66 (1), 288−295 (1977). 19. J. M. Bowman and S. C. Leasure, Improved quasiclassical histogram method, J. Chem. Phys. 66 (4), 1756−1757 (1977). 20. J. M. Bowman, Sudden rotation total rotational inelastic cross sections for 4He + I2*, J. Chem. Phys. 66 (1), 296− 297 (1977). 21. S. Leasure and J. M. Bowman, Laplace transformation of Schrödinger equation: application to scattering, J. Chem. Phys. 68 (6), 2825−2830 (1978). 22. J. M. Bowman and K. T. Lee, Sudden approximation calculations of reactive scattering: the H + H2 reaction, J. Chem. Phys. 68 (8), 3940−3941 (1978). 23. J. M. Bowman and S. Leasure, Deactivation pathways in collisions of Kr with CO2(001), Chem. Phys. Lett. 56 (1), 183−185 (1978). 24. J. M. Bowman, Self-consistent field energies and wave functions for coupled oscillators, J. Chem. Phys. 68 (2), 608−610 (1978). 25. J. M. Bowman and K. T. Lee, Sudden rotation calculations of the H + H2(v = 1,J = 0) reaction, Chem. Phys. Lett. 64 (2), 291−294 (1979). 26. J. M. Bowman and K. T. Lee, Tests of semiclassical theory for rotationally inelastic-scattering, Chem. Phys. Lett. 60 (2), 212−215 (1979). 27. J. M. Bowman, G. Drolshagen and J. P. Toennies, Test of the quantum-mechanical sudden vibrational approximation for collinear inelastic-collisions, J. Chem. Phys. 71 (5), 2270−2274 (1979). 28. J. M. Bowman, K. Christoffel and F. Tobin, Application of SCF-SI theory to vibrational motion in polyatomicmolecules, J. Phys. Chem. 83 (8), 905−912 (1979). 29. J. M. Bowman, Rotational rainbows in inelastic atommolecule differential cross sections, Chem. Phys. Lett. 62 (2), 309−311 (1979). 30. J. M. Bowman, Sudden approximation theory of vibrational excitation, Int. J. Quantum Chem. 16, 487− 500 (1979).

1. J. M. Bowman and A. Kuppermann, Classical and quantum reaction probabilities and thermal rate constants for collinear H + H2 exchange reaction with vibrational excitation, Chem. Phys. Lett. 12 (1), 1−4 (1971). 2. G. C. Schatz, J. M. Bowman and A. Kuppermann, Large quantum effects in collinear F + H2 → FH + H reaction, J. Chem. Phys. 58 (9), 4023−4025 (1973). 3. J. M. Bowman and A. Kuppermann, Semiclassical S matrix theory of reactive and nonreactive atom-molecule collisions, Chem. Phys. 2 (2), 158−170 (1973). 4. J. M. Bowman, A. Kuppermann and G. C. Schatz, Quantum initial conditions in quasi-classical trajectory calculations, Chem. Phys. Lett. 19 (1), 21−25 (1973). 5. J. M. Bowman, A. Kuppermann, J. T. Adams and D. G. Truhlar, Direct test of vibrationally adiabatic theory of chemical reactions, Chem. Phys. Lett. 20 (3), 229−232 (1973). 6. J. M. Bowman and A. Kuppermann, Comparison of semiclassical, quasiclassical, and exact quantum transition-probabilities for collinear H + H2 exchangereaction, J. Chem. Phys. 59 (12), 6524−6534 (1973). 7. J. M. Bowman and A. Kuppermann, Comparison of semiclassical, exact quantum, and quasi-classical reactive transition probabilities for collinear H + H2 reaction, Chem. Phys. Lett. 19 (2), 166−170 (1973). 8. J. M. Bowman, G. C. Schatz and A. Kuppermann, Violation of microscopic reversibility and use of reverse quasi-classical trajectories for calculating reaction cross sections, Chem. Phys. Lett. 24 (3), 378−380 (1974). 9. G. C. Schatz, J. M. Bowman and A. Kuppermann, Exact quantum, quasiclassical, and semiclassical reaction probabilities for collinear F + H2 → FH + H reaction, J. Chem. Phys. 63 (2), 674−684 (1975). 10. G. C. Schatz, J. M. Bowman and A. Kuppermann, Exact quantum, quasiclassical, and semiclassical reaction probabilities for collinear F + D2 → FD + D reaction, J. Chem. Phys. 63 (2), 685−696 (1975). 11. J. M. Bowman and A. Kuppermann, Seminumerical approach to construction and fitting of triatomic potential-energy surfaces, Chem. Phys. Lett. 34 (3), 523−527 (1975). 12. S. C. Leasure and J. M. Bowman, Use of an adiabaticity criterion to reduce computation time in quasiclassical trajectory calculations, J. Chem. Phys. 64 (10), 4229− 4230 (1976). 13. S. C. Leasure and J. M. Bowman, Dynamic threshold in F + H2 → HF + H reaction as determined from 3dimensional quasi-classical reverse trajectory calculations, Chem. Phys. Lett. 39 (3), 462−467 (1976). 14. J. M. Bowman, S. C. Leasure and A. Kuppermann, Large quantum effects in a model electronically nonadiabatic reaction: Ba + N2O → BaO* + N2, Chem. Phys. Lett. 43 (2), 374−376 (1976). © 2013 Joel M. Bowman

Special Issue: Joel M. Bowman Festschrift Published: August 15, 2013 6911

dx.doi.org/10.1021/jp405532u | J. Phys. Chem. A 2013, 117, 6911−6924

The Journal of Physical Chemistry A

Special Issue Preface

47. K. M. Christoffel and J. M. Bowman, Investigations of self-consistent field, SCF CI and virtual state configuration-interaction vibrational energies for a model threemode system, Chem. Phys. Lett. 85 (2), 220−224 (1982). 48. K. M. Christoffel and J. M. Bowman, Complex coordinate, self-consistent field calculations of vibrational resonance energies, J. Chem. Phys. 76 (11), 5370−5374 (1982). 49. J. M. Bowman and S. C. Park, Quasiclassical trajectory studies of rigid rotor rigid surface scattering. I. flat surface, J. Chem. Phys. 77 (11), 5441−5449 (1982). 50. J. M. Bowman and S. Park, Quasi-trapping and rainbow mechanisms in model rigid rotor-rigid surface scattering, J. Chem. Phys. 76 (2), 1168−1170 (1982). 51. J. M. Bowman, K. T. Lee and G. Z. Ju, Approximate quantum differential cross sections for the F + H2 reaction, Chem. Phys. Lett. 86 (4), 384−388 (1982). 52. J. M. Bowman, G. Z. Ju and K. T. Lee, Incorporation of collinear exact quantum reaction probabilities into 3dimensional transition-state theory, J. Phys. Chem. 86 (12), 2232−2239 (1982). 53. R. Schinke and J. M. Bowman, “Rotational rainbows in atom-diatom scattering”, (Chapter 4), In Topics in Current Physics, Volume 33: Molecular Collision Dynamics, edited by J. M. Bowman (Springer, Berlin, 1983). 54. K. F. Milfeld and J. M. Bowman, A model study of the laser-induced stabilization of a collision complex, Chem. Phys. Lett. 100 (6), 529−534 (1983). 55. K. M. Christoffel and J. M. Bowman, Complex coordinate calculations of feshbach resonance energies and widths for a collinear triatomic system, J. Chem. Phys. 78 (6), 3952−3958 (1983). 56. J. M. Bowman, K. T. Lee and R. B. Walker, Reduced dimensionality quantum rate constants for the D + H2 (v = 0) and D + H2 (v = 1) reactions on the LSTH surface, J. Chem. Phys. 79 (8), 3742−3745 (1983). 57. J. M. Bowman and K. T. Lee, Reduced dimensionality quantum calculations of integral cross sections for H + H2 (v = 1) → H2 (v′ = 0),H2 (v′ = 1) + H, Chem. Phys. Lett. 94 (4), 363−365 (1983). 58. J. M. Bowman and J. L. Gossage, Rotational cooling of rigid rotors desorbed from flat surfaces, Chem. Phys. Lett. 96 (4), 481−484 (1983). 59. J. M. Bowman, “Introduction”, (Chapter 1), In Topics in Current Physics, Volume 33: Molecular Collision Dynamics, edited by J. M. Bowman (Springer, Berlin, 1983). 60. H. Romanowski and J. M. Bowman, A test of the adiabatic approximation for vibrational energies of H2O, Chem. Phys. Lett. 110 (3), 235−239 (1984). 61. S. C. Park and J. M. Bowman, Another derivation of the cos θ-law for molecules scattered statistically from surfaces, Chem. Phys. Lett. 110 (4), 383−384 (1984). 62. S. C. Park and J. M. Bowman, Quasiclassical trajectory studies of rigid rotor rigid surface scattering. II. corrugated surface, J. Chem. Phys. 80 (5), 2183-2190 (1984). 63. S. C. Park and J. M. Bowman, Classical trajectoryquantum forced oscillator study of gas surface phononscattering: He/Si(100)-(2 × 1), J. Chem. Phys. 81 (12), 6277−6280 (1984). 64. S. C. Park and J. M. Bowman, Model studies of atom and molecule diffusion on surfaces, J. Chem. Phys. 80 (5), 2191−2196 (1984).

31. F. L. Tobin and J. M. Bowman, An SCF-state interaction method for coupled oscillator-systems, Chem. Phys. 47 (2), 151−159 (1980). 32. J. G. Sachs and J. M. Bowman, Wave vector modification of the infinite-order sudden approximation, J. Chem. Phys. 73 (8), 3699−3708 (1980). 33. J. M. Bowman, K. T. Lee and J. G. Sachs, Testing and correcting the sudden approximation: application to rotationally inelastic scattering, Chem. Phys. Lett. 74 (1), 90−94 (1980). 34. J. M. Bowman and K. T. Lee, Sudden rotation reactive scattering: theory and application to 3-D H + H2, J. Chem. Phys. 72 (9), 5071−5088 (1980). 35. A. F. Wagner, G. C. Schatz and J. M. Bowman, The evaluation of fitting functions for the representation of an O(3P) + H2 potential-energy surface. 1., J. Chem. Phys. 74 (9), 4960−4983 (1981). 36. G. C. Schatz, A. F. Wagner, S. P. Walch and J. M. Bowman, A comparative-study of the reaction dynamics of several potential-energy surfaces of O(3P) + H2 → OH + H. 2., J. Chem. Phys. 74 (9), 4984−4996 (1981). 37. K. M. Christoffel and J. M. Bowman, Quantum and classical dynamics of a coupled double well oscillator, J. Chem. Phys. 74 (9), 5057−5075 (1981). 38. K. M. Christoffel and J. M. Bowman, Classical trajectory studies of multiphoton and overtone absorption of Hf, J. Phys. Chem. 85 (15), 2159−2163 (1981). 39. J. M. Bowman and K. T. Lee, “Exact quantum reaction probabilities for O(3P) + H2 reaction on an ab initio and diatomics-in-molecules potential energy surface”, In Potential Energy Surfaces and Dynamic Calculations, edited by D. G. Truhlar (Plenum, New York, 1981), pp 359− 373. 40. J. M. Bowman and K. T. Lee, On rainbow scattering in inelastic molecular-collisions: reply, J. Chem. Phys. 74 (4), 2664−2665 (1981). 41. J. M. Bowman, G. Z. Ju, K. T. Lee, A. F. Wagner and G. C. Schatz, Tests of collinear quasiclassical trajectory transmission coefficient correction to transition-state theory, J. Chem. Phys. 75 (1), 141−147 (1981). 42. J. M. Bowman, G. Z. Ju and K. T. Lee, New approximate quantum cross sections for the H + H2 reaction, J. Chem. Phys. 75 (10), 5199−5201 (1981). 43. K. T. Lee, J. M. Bowman, A. F. Wagner and G. C. Schatz, A comparative-study of the reaction dynamics of several potential-energy surfaces for O(3P) + H2 → OH + H. II. collinear exact quantum and quasiclassical reaction probabilities, J. Chem. Phys. 76 (7), 3563−3582 (1982). 44. K. T. Lee, J. M. Bowman, A. F. Wagner and G. C. Schatz, A comparative-study of the reaction dynamics of the O(3P) + H2 → OH +H reaction on several potentialenergy surfaces. III. collinear exact quantum transmission coefficient correction to transition-state theory, J. Chem. Phys. 76 (7), 3583−3596 (1982). 45. K. T. Lee and J. M. Bowman, Approximate quantum differential cross-section for the F + HD → HF + D and DF + H reactions, J. Phys. Chem. 86 (13), 2289−2291 (1982). 46. L. B. Harding, A. F. Wagner, J. M. Bowman, G. C. Schatz and K. Christoffel, Ab initio calculation of the transitionstate properties and addition rate constants for H + C2H2 and selected isotopic analogs, J. Phys. Chem. 86 (22), 4312−4327 (1982). 6912




65. J. M. Bowman, A. F. Wagner, S. P. Walch and T. H. Dunning, Reaction dynamics for O(3P) + H2 and D2. IV. reduced dimensionality quantum and quasiclassical rate constants with an adiabatic incorporation of the bending motion, J. Chem. Phys. 81 (4), 1739−1752 (1984). 66. J. M. Bowman, K. T. Lee, H. Romanowski and L. B. Harding, “Approximate quantum approaches to the calculation of resonances in reactive and non-reactive scattering”, In Resonances in Electron-Molecule Scattering, van der Waals Complexes, and Reactive Chemical Dynamics, (ACS Symposium Series 263), edited by D. G. Truhlar (ACS, Washington, D.C, 1984), Vol. 263, pp 43−62. 67. A. F. Wagner, J. M. Bowman and L. B. Harding, Inclusion and assessment of Renner-Teller coupling in transitionstate theory for omega-states: application to O(3P) + H2, J. Chem. Phys. 82 (4), 1866−1872 (1985). 68. J. C. Tully, Y. J. Chabal, K. Raghavachari, J. M. Bowman and R. R. Lucchese, Infrared linewidths and vibrational lifetimes at surfaces: H on Si(100), Phys. Rev. B 31 (2), 1184−1186 (1985). 69. H. Romanowski, J. M. Bowman and L. B. Harding, Vibrational-energy levels of formaldehyde, J. Chem. Phys. 82 (9), 4155−4165 (1985). 70. S. C. Park and J. M. Bowman, A semiclassical calculation of the temperature-dependence of inelastic phonon transitions in gas surface scattering: He/Si(100)-(2 × 1), Chem. Phys. Lett. 119 (4), 275−280 (1985). 71. T. H. Dunning, L. B. Harding, A. F. Wagner, G. C. Schatz and J. M. Bowman, Theoretical characterization of chemical reactions of importance in the oxidation of hydrocarbons: reactions of acetylene with hydrogen and oxygen atoms, Comput. Ab Initio Quantum Chem. Exp. Small Mol. Proc. Symp. 67−94 (1985). 72. J. M. Bowman, Nuclear mean-field theory, Phys. Today. 38 (12), 9−9 (1985). 73. H. Romanowski, K. T. Lee, J. M. Bowman and L. B. Harding, Coupled channel calculation of resonances in H + CO, J. Chem. Phys. 84 (9), 4888−4893 (1986). 74. K. T. Lee and J. M. Bowman, Rotational distributions and collision lifetimes in H + CO scattering, J. Chem. Phys. 85 (10), 6225−6226 (1986). 75. C. L. Janssen, W. D. Allen, H. F. Schaefer and J. M. Bowman, The infrared-spectrum of the hydrogen bifluoride anion: unprecedented variation with level of theory, Chem. Phys. Lett. 131 (4−5), 352−358 (1986). 76. B. C. Garrett, D. G. Truhlar, J. M. Bowman, A. F. Wagner, D. Robie, S. Arepalli, N. Presser and R. J. Gordon, Ab initio predictions and experimental confirmation of large tunneling contributions to rate constants and kinetic isotope effects for hydrogen-atom transfer-reactions, J. Am. Chem. Soc. 108 (12), 3515− 3516 (1986). 77. B. C. Garrett, D. G. Truhlar, J. M. Bowman and A. F. Wagner, Evaluation of dynamic approximations for calculating the effect of vibrational-excitation on reaction-rates: O + H2 (n = 0,1) → OH(n = 0,1) + H, J. Phys. Chem. 90 (18), 4305−4311 (1986). 78. J. M. Bowman and A. F. Wagner, “Reduced dimensionality theories of quantum reactive scattering applications to Mu + H2, H + H2, O(3P) + H2, D2 and HD”, In The Theory of Chemical Reaction Dynamics, edited by D. C. Clary (Springer Netherlands, 1986), Vol. 170, pp 47−76.

79. J. M. Bowman, J. S. Bittman and L. B. Harding, Ab initio calculations of electronic and vibrational energies of HCO and HOC, J. Chem. Phys. 85 (2), 911−921 (1986). 80. J. M. Bowman, Rotational distributions from resonances in H + H2, Int. J. Quantum Chem. 681−687 (1986). 81. J. M. Bowman, Reduced dimensionality quantum calculations of resonances in H + H2, Chem. Phys. Lett. 124 (3), 260−263 (1986). 82. J. M. Bowman, The self-consistent-field approach to polyatomic vibrations, Acc. Chem. Res. 19 (7), 202−208 (1986). 83. J. M. Bowman, Collision lifetime approach to recombination and a new derivation of RRKM theory, J. Phys. Chem. 90 (16), 3492−3495 (1986). 84. A. Wierzbicki and J. M. Bowman, Self-consistent field investigation of vibrations of atomic adsorbates, J. Chem. Phys. 87 (4), 2363−2369 (1987). 85. A. Wierzbicki and J. M. Bowman, Vibrational selfconsistent field investigation of adsorbate vibrations: coupling of atomic adsorbates to a rigid corrugated surface, Surf. Sci. 191 (3), 518−528 (1987). 86. A. F. Wagner and J. M. Bowman, Reaction dynamics for O(3P) + H2, D2, and HD. VI. comparison of TST and reduced dimensionality quantum and quasi-classical isotope effects with experiment, J. Chem. Phys. 86 (4), 1976−1981 (1987). 87. K. T. Lee and J. M. Bowman, Rotational distributions from resonant and direct scattering in H + CO and tests of statistical theories, J. Chem. Phys. 86 (1), 215−225 (1987). 88. B. Gazdy, Q. Sun and J. M. Bowman, Classical energy transfer in forced oscillator models of inelastic scattering, J. Chem. Phys. 87 (11), 6618−6622 (1987). 89. B. Gazdy and J. M. Bowman, Novel decomposition of the multichannel scattering matrix at resonances, Phys. Rev. Lett. 59 (1), 3−5 (1987). 90. B. Gazdy and J. M. Bowman, New decomposition of the S-matrix for multichannel resonant collisions, Phys. Rev. A 36 (7), 3083−3090 (1987). 91. K. M. Christoffel, J. S. Bittman and J. M. Bowman, Ab initio simulation of the photoelectron-spectra of HCO− and DCO−, Chem. Phys. Lett. 133 (6), 525−530 (1987). 92. J. M. Bowman and A. F. Wagner, Reaction dynamics for O(3P) + HD. V. reduced dimensionality quantum and quasi-classical reaction probabilities and rate constants with an adiabatic incorporation of the bending motion, J. Chem. Phys. 86 (4), 1967−1975 (1987). 93. J. M. Bowman and B. Gazdy, Evidence for a rotational rainbow in inelastic hot atom experiments, J. Chem. Phys. 86 (5), 3046−3046 (1987). 94. J. M. Bowman, Comparison of reduced dimensionality and accurate cumulative reaction probabilities for O(3P) + H2 (ν = 0,1), Chem. Phys. Lett. 141 (6), 545−547 (1987). 95. A. Wierzbicki and J. M. Bowman, GVSCF: a general code to perform vibrational self-consistent field calculations, Comput. Phys. Commun. 51 (1−2), 225−232 (1988). 96. Q. Y. Sun, J. M. Bowman and B. Gazdy, Application of adiabatic switching to vibrational energies of 3-dimensional HCO, H2O, and H2CO, J. Chem. Phys. 89 (5), 3124−3130 (1988). 6913




97. B. Gazdy, J. M. Bowman and Q. Y. Sun, Rotational rainbows in high-energy H + CO scattering, Chem. Phys. Lett. 148 (6), 512−516 (1988). 98. T. H. Dunning, L. B. Harding, A. F. Wagner, G. C. Schatz and J. M. Bowman, Theoretical-studies of the energetics and dynamics of chemical-reactions, Science 240 (4851), 453−459 (1988). 99. J. M. Bowman, A. Wierzbicki and J. Zuniga, Exact vibrational energies of nonrotating H2O and D2O using an accurate ab initio potential, Chem. Phys. Lett. 150 (3− 4), 269−274 (1988). 100. A. Wierzbicki and J. M. Bowman, New numerical approaches to the solution of the n-well Schrödingerequation, Int. J. Quantum Chem. 35 (2), 297−303 (1989). 101. Q. Sun and J. M. Bowman, Diatom diatom reactive scattering in hypercylindrical coordinates, Int. J. Quantum Chem. 35 (2) 115−126 (1989). 102. B. Gazdy and J. M. Bowman, A three-dimensional-L2 simulation of the photodetachment spectra of ClHCl− and IHI−, J. Chem. Phys. 91 (8), 4615−4624 (1989). 103. J. M. Bowman, J. Zuniga and A. Wierzbicki, Investigations of transformed mass-scaled jacobi coordinates for vibrations of polyatomic-molecules with application to H2O, J. Chem. Phys. 90 (5), 2708−2713 (1989). 104. J. M. Bowman, B. Gazdy and Q. Y. Sun, A method to constrain vibrational-energy in quasiclassical trajectory calculations, J. Chem. Phys. 91 (5), 2859−2862 (1989). 105. J. M. Bowman and B. Gazdy, A Reduced Dimensionality L2 Simulation of the Photodetachment Spectra of ClHCl− and IHI−, J. Phys. Chem. 93 (13), 5129−5135 (1989). 106. Q. Y. Sun, J. M. Bowman, G. C. Schatz, J. R. Sharp and J. N. L. Connor, Reduced-dimensionality quantum calculations of the thermal rate coefficient for the Cl + HCl → ClH + Cl reaction: comparison with centrifugal-sudden distorted-wave, coupled channel hyperspherical, and experimental results, J. Chem. Phys. 92 (3), 1677−1686 (1990). 107. Q. Y. Sun and J. M. Bowman, Reduced dimensionality diatom−diatom reactive scattering: application to a model H2 + A2 → H + HA2 reaction, J. Chem. Phys. 92 (2), 1021−1029 (1990). 108. Q. Y. Sun and J. M. Bowman, New reduced dimensionality rate constants for D + H2(v = 0,1) and H + D2(v = 0,1) and a test of CEQB/G theory, J. Phys. Chem. 94 (2), 718−721 (1990). 109. Q. Y. Sun and J. M. Bowman, Reduced dimensionality quantum reactive scattering: H2 + CN → H + HCN, J. Chem. Phys. 92 (9), 5201−5210 (1990). 110. Q. Sun, D. L. Yang, N. S. Wang, J. M. Bowman and M. C. Lin, Experimental and reduced dimensionality quantum rate coefficients for H2(D2) + CN → H(D)CN + H(D), J. Chem. Phys. 93 (7), 4730−4739 (1990). 111. J. V. Michael, J. R. Fisher, J. M. Bowman and Q. Y. Sun, Theoretical and experimental rate constants for 2 isotopic modifications of the reaction H + H2, Science 249 (4966), 269−271 (1990). 112. B. Gazdy and J. M. Bowman, Calculations of highly excited vibrational energies of HCN(n1, O, n3): a test of a two-mode model, and comparison with experiment, Chem. Phys. Lett. 175 (5), 434−440 (1990).

113. J. M. Bowman and P. Schafer, A new functional form for global potentials of floppy molecules, J. Mol. Struct. 224, 133−139 (1990). 114. J. M. Bowman, B. Gazdy and Q. Y. Sun, A comparison of scattering and L2 photodetachment Franck−Condon factors for reduced dimensionality ClHCl− → Cl + HCl + e−, J. Chem. Soc., Faraday Trans. 86 (10), 1737−1740 (1990). 115. J. M. Bowman, B. Gazdy, P. Schafer and M. C. Heaven, A potential surface for Ar−OH(2Σ) and Ar-OD(2Σ): Fitting and assigning experimental-data with rigorous theory, J. Phys. Chem. 94 (6), 2226−2229 (1990). 116. J. M. Bowman and B. Gazdy, A movable basis method to calculate vibrational energies of molecules, J. Chem. Phys. 93 (3), 1774−1784 (1990). 117. Y. Shima and J. M. Bowman, Model calculations of electronic excitation of Li adsorbed on LiF(001), J. Chem. Phys. 94 (1), 801−805 (1991). 118. B. Gazdy, J. M. Bowman, S. W. Cho and A. F. Wagner, Theoretical stabilization and scattering studies of resonances in the addition-reaction H + CO = HCO, J. Chem. Phys. 94 (6), 4192−4194 (1991). 119. B. Gazdy and J. M. Bowman, “An L2 stabilization study of bound states and resonances in HCO”, In Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman and M. A. Ratner (JAI, Greenwich, CT, 1991), Vol. IB, p 105. 120. B. Gazdy and J. M. Bowman, An adjusted global potential surface for HCN based on rigorous vibrational calculations, J. Chem. Phys. 95 (9), 6309−6316 (1991). 121. S. W. Cho, A. F. Wagner, B. Gazdy and J. M. Bowman, The addition and dissociation reaction H + CO ⇌ HCO. III. implementation of isolated resonance RRKM theory with exact quantum studies for J = 0, J. Phys. Chem. 95 (24), 9897−9900 (1991). 122. J. M. Bowman and B. Gazdy, A truncation-recoupling method for basis set calculations of eigenvalues and eigenvectors, J. Chem. Phys. 94 (1), 454−460 (1991). 123. J. M. Bowman and B. Gazdy, A simple method to adjust potential energy surfaces: Application to HCO, J. Chem. Phys. 94 (1), 816−817 (1991). 124. J. M. Bowman and B. Gazdy, A truncation-recoupling method for eigenvalues and eigenvectors ideal for parallel computation, Theor. Chim. Acta 79 (3−4), 215−224 (1991). 125. J. M. Bowman, Quantized transition-state, Chem. Eng. News 69 (8), 2−2 (1991). 126. J. M. Bowman, Reaction pathways, a book review of Intramolecular Motion and Chemical-Reaction, edited by I. M. Mills, M. S. Child, and R. A. Marcus, Science 252 (5005), 589−589 (1991). 127. J. M. Bowman, Vibrational energies and wave functions of high-energy localized and floppy states of nonrotating HO2, Chem. Phys. Lett. 180 (3), 249−256 (1991). 128. J. M. Bowman, Comment on “Effect of rotational quantum states (J = 0, 1) on the tunneling reaction H2 + H → H + H2 in parahydrogen solid at 4.2 K”, J. Phys. Chem. 95 (12), 4921−4922 (1991). 129. J. M. Bowman, Reduced dimensionality theory of quantum reactive scattering, J. Phys. Chem. 95 (13), 4960−4968 (1991). 6914




146. D. S. Wang and J. M. Bowman, Quantum calculations of unusual mode specificity in H + C2H2 → H2 + C2H, J. Chem. Phys. 101 (10), 8646−8662 (1994). 147. B. Y. Pan, J. M. Bowman and B. Gazdy, Coupled-channel scattering calculations of rotational resonances of ArHO(2Σ+, v = 0), Chem. Phys. Lett. 221 (1−2), 117−120 (1994). 148. R. C. Mayrhofer and J. M. Bowman, Application of complex L2 functions to the calculation of photodissociation processes, J. Chem. Phys. 100 (10), 7229− 7238 (1994). 149. B. L. Lan and J. M. Bowman, Collision-induced isomerization of a semirigid bender hydrogen-cyanide, J. Chem. Phys. 101 (10), 8564−8571 (1994). 150. J. M. Bowman, R. C. Mayrhofer and Y. Amatatsu, Coupled-channel scattering calculations of ICN(Ã −X̃ ) photodissociation using ab initio potentials, J. Chem. Phys. 101 (11), 9469−9479 (1994). 151. J. M. Bowman, A test of an adiabatic treatment of rotation for vibration/rotation energies of polyatomicmolecules, Chem. Phys. Lett. 217 (1−2), 36−40 (1994). 152. J. M. Bowman and D. S. Wang, “Reduced dimensionality quantum approaches to tetraatomic reactive scattering”, In Advances in Molecular Vibrations and Collision Dynamics, edited by J. M. Bowman (JAI, Greenwich, CT, 1994), Vol. IIB, pp 187−223. 153. D. S. Wang and J. M. Bowman, Complex L2 Calculations of bound states and resonances of HCO and DCO, Chem. Phys. Lett. 235 (3−4), 277−285 (1995). 154. A. J. C. Varandas, J. M. Bowman and B. Gazdy, Adjusted double many-body expansion potential energy surface for HO2 based on rigorous vibrational calculations, Chem. Phys. Lett. 233 (4), 405−410 (1995). 155. J. X. Qi, J. M. Bowman and M. R. Manaa, Ab initio characterization of the low-lying vibrations of HCO (DCO) in the B̃ 2A′ state, J. Chem. Phys. 103 (18), 7664− 7672 (1995). 156. B. Y. Pan and J. M. Bowman, Quantum scattering calculations of energy-transfer and dissociation of HCO in collisions with Ar, J. Chem. Phys. 103 (22), 9661−9668 (1995). 157. R. C. Mayrhofer and J. M. Bowman, Calculation of the photodetachment spectrum of OHCl− using complex L2 functions, J. Chem. Phys. 102 (14), 5598−5604 (1995). 158. S. Green, B. Y. Pan and J. M. Bowman, Quantum scattering calculations for vibrational and rotationalexcitation of CO by hot hydrogen-atoms, J. Chem. Phys. 102 (22), 8800−8806 (1995). 159. B. Gazdy, D. G. Musaev, J. M. Bowman and K. Morokuma, An ab initio study of the ground and first excited-state of HCN ↔ HNC isomerization and a calculation of the HNC A →X fluorescence-spectrum, Chem. Phys. Lett. 237 (1−2), 27−32 (1995). 160. J. M. Bowman and G. C. Schatz, Theoretical studies of polyatomic bimolecular reaction dynamics, Annu. Rev. Phys. Chem. 46, 169−195 (1995). 161. J. X. Qi and J. M. Bowman, Resonances in the cumulative reaction probability for a model electronically nonadiabatic reaction, J. Chem. Phys. 104 (19), 7545−7553 (1996). 162. J. X. Qi and J. M. Bowman, Quantum calculation of the recombination rate constant of H + CO → HCO, J. Phys. Chem. 100 (37), 15165−15170 (1996).

130. D. S. Wang and J. M. Bowman, Reduced dimensionality quantum calculations of mode specificity in OH + H2 ↔ H2O + H, J. Chem. Phys. 96 (12), 8906−8913 (1992). 131. U. Schnupf, J. M. Bowman and M. C. Heaven, Vibrational calculations and potential determination for ArOH*(v = 0,1) and ArOD*(v = 0,1), Chem. Phys. Lett. 189 (6), 487−494 (1992). 132. H. Koizumi, G. C. Schatz and J. M. Bowman, HN2 and D N2 resonance-spectra: scattering and stabilization calculations, ACS Symp. Ser. 502, 37−47 (1992). 133. S. W. Cho, A. F. Wagner, B. Gazdy and J. M. Bowman, Isolated resonance decomposition of a multichannel Smatrix: a test from the scattering of H + CO reversible HCO, J. Chem. Phys. 96 (4), 2812−2818 (1992). 134. S. W. Cho, A. F. Wagner, B. Gazdy and J. M. Bowman, Theoretical-studies of the reactivity and spectroscopy of H + CO reversible HCO. I. stabilization and scattering studies of resonances for J = 0 on the Harding ab initio surface, J. Chem. Phys. 96 (4), 2799−2811 (1992). 135. D. Chapman, J. M. Bowman and B. Gazdy, Timedependence of OH overtone relaxation in the hydroperoxyl radical, J. Chem. Phys. 96 (3), 1919−1930 (1992). 136. J. M. Bowman and D. S. Wang, Mode selectivity in reactions of H with HOD(100), HOD(001), and HOD(002), J. Chem. Phys. 96 (10), 7852−7854 (1992). 137. J. M. Bowman and B. Gazdy, Variational calculations of bound and quasi-bound states of HCO (J = 0 and 1) and comparison with experiment, Chem. Phys. Lett. 200 (3), 311−317 (1992). 138. J. A. Bentley, J. M. Bowman, B. Gazdy, T. J. Lee and C. E. Dateo, A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison to experiment, Chem. Phys. Lett. 198 (6), 563−569 (1992). 139. D. S. Wang and J. M. Bowman, Quantum calculations of mode specificity in reactions of H with HOD and H2O, J. Chem. Phys. 98 (8), 6235−6247 (1993). 140. D. S. Wang and J. M. Bowman, An adiabatic-bend Franck−Condon model for final rotational distributions in the H + H2O and H + D2O reactions, Chem. Phys. Lett. 207 (2−3), 227−235 (1993). 141. T. J. Lee, C. E. Dateo, B. Gazdy and J. M. Bowman, Accurate quartic force-fields and vibrational frequencies for HCN and HNC, J. Phys. Chem. 97 (35), 8937−8943 (1993). 142. B. L. Lan and J. M. Bowman, Time-dependent quantum study of the HCN → HNC isomerization, J. Phys. Chem. 97 (48), 12535−12540 (1993). 143. J. M. Bowman, B. Gazdy, J. A. Bentley, T. J. Lee and C. E. Dateo, Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/ HNC, and a simulation of the Ã −X̃ emission spectrum, J. Chem. Phys. 99 (1), 308−323 (1993). 144. D. S. Wang and J. M. Bowman, L2 calculations of resonances and final rotational distributions for HCO → H + CO, J. Chem. Phys. 100 (2), 1021−1027 (1994). 145. D. S. Wang and J. M. Bowman, New reduced dimensionality calculations of cumulative reaction probabilities and rate constants for the H + H2 and D + H2 reactions, J. Phys. Chem. 98 (33), 7994−7999 (1994). 6915




163. J. X. Qi and J. M. Bowman, The Effect of Rotation on Resonances: application to HCO, J. Chem. Phys. 105 (22), 9884−9889 (1996). 164. S. C. Park, J. M. Bowman and D. A. Jelski, Quantum mechanical calculation of the CO vibrations in CO/ Cu(100), J. Chem. Phys. 104 (6), 2457−2460 (1996). 165. D. A. Jelski, R. H. Haley and J. M. Bowman, New vibrational self-consistent field program for large molecules, J. Comput. Chem. 17 (14), 1645−1652 (1996). 166. F. N. Dzegilenko and J. M. Bowman, Recovering a full dimensional quantum rate constant from a reduced dimensionality calculation: application to the OH + CO → H + CO2 reaction, J. Chem. Phys. 105 (6), 2280−2286 (1996). 167. K. M. Christoffel and J. M. Bowman, Quasiclassical trajectory calculations of photodissociation of Ar− H2O(X̃ −Ã ) and H2O(X̃ −Ã ), J. Chem. Phys. 104 (21), 8348−8356 (1996). 168. J. M. Bowman and D. A. Padmavathi, Quantum calculations of inelastic scattering of HCN and HNC by Ar, Mol. Phys. 88 (1), 21−32 (1996). 169. Q. Wu, J. Z. H. Zhang and J. M. Bowman, Inverse perturbation via singular value decomposition: application to correction of potential surface for HCN, J. Chem. Phys. 107 (9), 3602−3610 (1997). 170. J. X. Qi, M. Dyksterhouse and J. M. Bowman, “Ab initio calculations of the interaction potentials of Ar−HCN and AR-HCO”, In ACS Symp Series 678 Highly Excited Molecules, edited by A. Mullin and G. C. Schatz (ACS, Washington, DC, 1997), pp 150−172. 171. J. X. Qi and J. M. Bowman, A test of J-shifting for H + CO recombination, Chem. Phys. Lett. 276 (5−6), 371− 374 (1997). 172. J. X. Qi and J. M. Bowman, Approximations based on the adiabatic treatment of rotation for resonances, J. Chem. Phys. 107 (23), 9960−9965 (1997). 173. F. N. Dzegilenko, J. X. Qi and J. M. Bowman, Two novel applications of Shepard-type interpolation for polyatomic systems: reduced dimensionality HOCO and full dimensionality Ar−HCO, Int. J. Quantum Chem. 65 (5), 965−973 (1997). 174. F. N. Dzegilenko, J. M. Bowman and Y. Amatatsu, NonCondon effects in photodissociation of ICN(Ã ← X̃ ): coupled-channel scattering calculations, Chem. Phys. Lett. 264 (1−2), 24−30 (1997). 175. S. Carter, S. J. Culik and J. M. Bowman, Vibrational selfconsistent field method for many-mode systems: a new approach and application to the vibrations of CO Adsorbed on Cu(100), J. Chem. Phys. 107 (24), 10458−10469 (1997). 176. S. Carter, J. M. Bowman and L. B. Harding, Ab initio calculations of force fields for H2CN and ClHCN and vibrational energies of H2CN, Spectrochim. Acta, Part A 53 (8), 1179−1188 (1997). 177. J. M. Bowman and A. Metropoulos, Complex L2 calculation of HOCO resonances, J. Chem. Soc., Faraday Trans. 93 (5), 815−818 (1997). 178. J. M. Bowman and B. Gazdy, A new perspective on isomerization dynamics illustrated by HCN → HNC, J. Phys. Chem. A 101 (36), 6384−6388 (1997). 179. S. Skokov, J. X. Qi, J. M. Bowman, C. Y. Yang, S. K. Gray, K. A. Peterson and V. A. Mandelshtam, Accurate

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variational calculations and analysis of the HOCl vibrational energy spectrum, J. Chem. Phys. 109 (23), 10273−10283 (1998). S. Skokov, K. A. Peterson and J. M. Bowman, An accurate ab initio HOCl potential energy surface, vibrational and rotational calculations, and comparison with experiment, J. Chem. Phys. 109 (7), 2662−2671 (1998). J. X. Qi and J. M. Bowman, Quantum calculations of inelastic and dissociative scattering of HCO by Ar, J. Chem. Phys. 109 (5), 1734−1742 (1998). F. N. Dzegilenko and J. M. Bowman, “Spectator” modes in resonance-driven reactions: three-dimensional quantum calculations of HOCO resonances, J. Chem. Phys. 108 (2), 511−518 (1998). F. Dzegilenko, J. M. Bowman and S. Carter, Vibrational spectrum of (CO)2 on Cu(100): quantum calculations with 18 coupled modes, J. Chem. Phys. 109 (17), 7506− 7510 (1998). K. Christoffel and J. M. Bowman, “Energetics and dynamics of argon-water photodissociation”, In Advances in Molecular Vibrations and Collision Dynamics: Molecular Clusters, edited by J. M. Bowman and Z. Bacic (JAI, Stamford CT, 1998), Vol. III, pp 61−89. S. Carter, J. M. Bowman and N. C. Handy, Extensions and tests of “multimodes”: a code to obtain accurate vibration/rotation energies of many-mode molecules, Theor. Chem. Acc. 100 (1−4), 191−198 (1998). S. Carter and J. M. Bowman, The adiabatic rotation approximation for rovibrational energies of many-mode systems: description and tests of the method, J. Chem. Phys. 108 (11), 4397−4404 (1998). J. M. Bowman and J. X. Qi, “Generalized coordinatescaling approach for optimization of potentials”, In Fashioning a Model: Optimization Methods in Chemical Physics, edited by A. Ernesti, J. M. Hutson and N. J. Wright (CCP6, Daresbury, 1998). J. M. Bowman, Resonances: Bridge between spectroscopy and dynamics, J. Phys. Chem. A 102 (18), 3006−3017 (1998). S. Skokov, K. A. Peterson and J. M. Bowman, Perturbative inversion of the HOCl potential energy surface via singular value decomposition, Chem. Phys. Lett. 312 (5−6), 494−502 (1999). S. Skokov, J. M. Bowman and V. A. Mandelshtam, Calculation of resonance states of nonrotating HOCl using an accurate ab initio potential, Phys. Chem. Chem. Phys. 1 (6), 1279−1282 (1999). S. Skokov and J. M. Bowman, Variation of the resonance width of HOCl(6vOH) with total angular momentum: comparison between ab initio theory and experiment, J. Chem. Phys. 110 (20), 9789−9792 (1999). S. Skokov and J. M. Bowman, Complex L2 calculation of the variation of resonance widths of HOCl with total angular momentum, J. Chem. Phys. 111 (11), 4933−4941 (1999). K. A. Peterson, S. Skokov and J. M. Bowman, A theoretical study of the vibrational energy spectrum of the HOCl/HClO system on an accurate ab initio potential energy surface, J. Chem. Phys. 111 (16), 7446−7456 (1999). dx.doi.org/10.1021/jp405532u | J. Phys. Chem. A 2013, 117, 6911−6924



194. S. C. Park, W. K. Park and J. M. Bowman, Classical and quantum mechanical studies of the CO vibrations in CO/Cu(100), Surf. Sci. 427−428, 343−348 (1999). 195. A. L. Kaledin, M. C. Heaven and J. M. Bowman, Potential energy surface and vibrational eigenstates of the H2−CN(X2Σ+) van der Waals complex, J. Chem. Phys. 110 (21), 10380−10392 (1999). 196. R. Jost, M. Joyeux, S. Skokov and J. M. Bowman, Vibrational analysis of HOCl up to 98% of the dissociation energy with a Fermi resonance Hamiltonian, J. Chem. Phys. 111 (15), 6807−6820 (1999). 197. Q. Cui, K. Morokuma, J. M. Bowman and S. J. Klippenstein, The spin-forbidden reaction CH(2Π) + N2 → HCN + N(4S) revisited. II. nonadiabatic transition state theory and application, J. Chem. Phys. 110 (19), 9469−9482 (1999). 198. K. M. Christoffel, K. Kim, S. Skokov, J. M. Bowman and S. K. Gray, Quantum and quasiclassical reactive scattering of O(1D) + HCl using an ab initio potential, Chem. Phys. Lett. 315 (3−4), 275−281 (1999). 199. K. M. Christoffel and J. M. Bowman, RRKM theory beyond the separable harmonic approximation: the HCO2 → H + CO2 unimolecular decomposition, J. Phys. Chem. A 103 (16), 3020−3030 (1999). 200. R. Chen, H. Guo, S. Skokov and J. M. Bowman, Theoretical studies of rotation induced Fermi resonances in HOCl, J. Chem. Phys. 111 (16), 7290−7297 (1999). 201. S. Carter, H. M. Shnider and J. M. Bowman, Variational calculations of rovibrational energies of CH4 and isotopomers in full dimensionality using an ab initio potential, J. Chem. Phys. 110 (17), 8417−8423 (1999). 202. J. M. Bowman and H. M. Shnider, Nonseparable transition state theory for nonzero total angular momentum: implications for J shifting and application to the OH + H2 reaction, J. Chem. Phys. 110 (9), 4428− 4434 (1999). 203. J. M. Bowman, K. Christoffel and G. Weinberg, Calculations of low-lying vibrational states of cis- and trans-HOCO, J. Mol. Struct.: THEOCHEM 461, 71−77 (1999). 204. S. Skokov, T. Tsuchida, S. Nanbu, J. M. Bowman and S. K. Gray, A comparative study of the quantum dynamics and rate constants of the O(3P) + HCl reaction described by two potential surfaces, J. Chem. Phys. 113 (1), 227−236 (2000). 205. S. Skokov and J. M. Bowman, Wavepacket propagation for reactive scattering using real L2 eigenfunctions with damping, Phys. Chem. Chem. Phys. 2 (4), 495−500 (2000). 206. S. Skokov and J. M. Bowman, A reduced dimensionality quantum calculation of the reaction of H2 with diamond (111) surface, J. Chem. Phys. 113 (2), 779−788 (2000). 207. S. Skokov and J. M. Bowman, Quantum calculations of the effect of bend excitation in methane on the HCl rotational distribution in the reaction CH4 + Cl → CH3 + HCl, J. Chem. Phys. 113 (11), 4495−4497 (2000). 208. A. Kaledin, S. Skokov, J. M. Bowman and K. Morokuma, Theoretical study of the photodetachment spectroscopy of the IHBr and IDBr anions, J. Chem. Phys. 113 (21), 9479−9487 (2000). 209. M. Joyeux, D. Sugny, M. Lombardi, R. Jost, R. Schinke, S. Skokov and J. M. Bowman, Vibrational dynamics up to the dissociation threshold: a case study of two-dimen-

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sional HOCl, J. Chem. Phys. 113 (21), 9610−9621 (2000). S. Irle and J. M. Bowman, Direct ab initio variational calculation of vibrational energies of the H2O···Cl− complex and resolution of experimental differences, J. Chem. Phys. 113 (19), 8401−8403 (2000). K. M. Christoffel and J. M. Bowman, Quantum scattering calculations of energy transfer and isomerization of HCN/HNC in collisions with Ar, J. Chem. Phys. 112 (10), 4496−4505 (2000). S. Carter and J. M. Bowman, Variational calculations of rotational−vibrational energies of CH4 and isotopomers using an adjusted ab initio potential, J. Phys. Chem. A 104 (11), 2355−2361 (2000). J. M. Bowman, “Approximate time independent methods for polyatomic reactions”, In Reaction and Molecular Dynamics, edited by A. Laganà and A. Riganelli (Springer, Berlin Heidelberg, 2000), Vol. 75, pp 101−114. J. M. Bowman, Chemistry: Beyond platonic molecules, Science 290 (5492), 724−725 (2000). M. Bittererova, J. M. Bowman and K. Peterson, Quantum scattering calculations of the O(1D) + HCl reaction using a new ab initio potential and extensions of J-shifting, J. Chem. Phys. 113 (15), 6186−6196 (2000). M. Bittererova and J. M. Bowman, A wave packet calculation of the effect of reactant rotation and alignment on product branching in the O(1D) + HCl → ClO + H, OH + Cl reactions, J. Chem. Phys. 113 (1), 1−3 (2000). S. L. Zou, S. Skokov and J. M. Bowman, Adiabatic rotation, centrifugal sudden, and exact calculations of rotationally mediated Fermi resonances in HOCl, J. Phys. Chem. A 105 (11), 2423−2426 (2001). S. L. Zou, S. Skokov and J. M. Bowman, Ab initio calculation of resonance energies and widths of HOCl(7vOH) and (8vOH) and comparison with experiment, Chem. Phys. Lett. 339 (3−4), 290−294 (2001). J. Weiss, J. Hauschildt, R. Schinke, O. Haan, S. Skokov, J. M. Bowman, V. A. Mandelshtam and K. A. Peterson, The unimolecular dissociation of the OH stretching states of HOCl: comparison with experimental data, J. Chem. Phys. 115 (19), 8880−8887 (2001). D. Y. Wang and J. M. Bowman, A reduced dimensionality, six-degree-of-freedom, quantum calculation of the H + CH4 → H2 + CH3 reaction, J. Chem. Phys. 115 (5), 2055−2061 (2001). M. V. Vener, O. Kuhn and J. M. Bowman, Vibrational spectrum of the formic acid dimer in the OH stretch region. a model 3D study, Chem. Phys. Lett. 349 (5−6), 562−570 (2001). S. Skokov, S. L. Zou, J. M. Bowman, T. C. Allison, D. G. Truhlar, Y. J. Lin, B. Ramachandran, B. C. Garrett and B. J. Lynch, Thermal and state-selected rate coefficients for the O(3P) + HCl reaction and new calculations of the barrier height and width, J. Phys. Chem. A 105 (11), 2298−2307 (2001). S. Skokov and J. M. Bowman, State-to-state reactive scattering via real L2 wave packet propagation for reduced dimensionality AB + CD reactions, J. Phys. Chem. A 105 (12), 2502−2508 (2001). K. M. Christoffel, J. M. Bowman and B. J. Braams, A local interpolation method for direct classical dynamics dx.doi.org/10.1021/jp405532u | J. Phys. Chem. A 2013, 117, 6911−6924


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calculations, J. Chem. Phys. 115 (24), 11021−11024 (2001). S. Carter, J. M. Bowman and B. J. Braams, On using loworder Hermite interpolation in ‘direct dynamics’ calculations of vibrational energies using the code ‘MULTIMODE’, Chem. Phys. Lett. 342 (5−6), 636− 642 (2001). J. M. Bowman, D. Y. Wang, X. C. Huang, F. HuarteLarranaga and U. Manthe, The importance of an accurate CH4 vibrational partition function in full dimensionality calculations of the H + CH4 → H2 + CH3 reaction, J. Chem. Phys. 114 (21), 9683−9684 (2001). J. M. Bowman, J. A. Kaye, G. C. Schatz and D. G. Truhlar, Tribute to Aron Kuppermann, J. Phys. Chem. A 105 (11), 2127−2128 (2001). J. M. Bowman, S. Irle, K. Morokuma and A. Wodtke, Dipole moments of highly vibrationally excited HCN: theoretical prediction of an experimental diagnostic for delocalized states, J. Chem. Phys. 114 (18), 7923−7934 (2001). S. L. Zou and J. M. Bowman, Reduced dimensionality quantum calculations of acetylene↔vinylidene isomerization, J. Chem. Phys. 116 (15), 6667−6673 (2002). S. L. Zou and J. M. Bowman, Full dimensionality quantum calculations of acetylene/vinylidene isomerization, J. Chem. Phys. 117 (12), 5507−5510 (2002). T. Xie, D. Y. Wang, J. M. Bowman and D. E. Manolopoulos, Resonances in the O(3P) + HCl reaction due to van der Waals minima, J. Chem. Phys. 116 (17), 7461−7467 (2002). T. Xie and J. M. Bowman, On using potential, gradient, and Hessian data in least-squares fits of potentials: application and tests for H2O, J. Chem. Phys. 117 (23), 10487−10492 (2002). M. B. Nielsen, S. L. Zou, J. M. Bowman and C. L. Janssen, Characterization of the sulfur fluoride radical in the ground electronic state, Chem. Phys. Lett. 352 (1−2), 26−32 (2002). C. Leonard, N. C. Handy, S. Carter and J. M. Bowman, The vibrational levels of ammonia, Spectrochim. Acta, Part A 58 (4), 825−838 (2002). X. C. Huang, S. Carter and J. M. Bowman, Ab initio potential energy surface and vibrational energies of H3O+ and its isotopomers, J. Phys. Chem. B 106 (33), 8182− 8188 (2002). K. M. Christoffel and J. M. Bowman, A quasiclassical trajectory study of O(1D) + HCl reactive scattering on an improved ab initio surface, J. Chem. Phys. 116 (12), 4842−4846 (2002). J. M. Bowman, S. Skokov, S. Zou and K. Peterson, “The challenge of high-resolution dynamics: Rotationally mediated unimolecular dissociation of HOCl”, In LowLying Potential Energy Surfaces, edited by M. Hoffman and K. G. Dyall (ACS, Washington, DC, 2002), Vol. 828, pp 346−360. J. M. Bowman, X. C. Huang and S. Carter, Full dimensional calculations of vibrational energies of H3O+ and D3O+, Spectrochim. Acta, Part A 58 (4), 839−848 (2002). J. M. Bowman, Overview of reduced dimensionality quantum approaches to reactive scattering, Theor. Chem. Acc. 108 (3), 125−133 (2002).

240. S. L. Zou, J. M. Bowman and A. Brown, Fulldimensionality quantum calculations of acetylene-vinylidene isomerization, J. Chem. Phys. 118 (22), 10012− 10023 (2003). 241. S. L. Zou and J. M. Bowman, A new ab initio potential energy surface describing acetylene/vinylidene isomerization, Chem. Phys. Lett. 368 (3−4), 421−424 (2003). 242. D. G. Xu, H. Guo, S. L. Zou and J. M. Bowman, A scaled ab initio potential energy surface for acetylene and vinylidene, Chem. Phys. Lett. 377 (5−6), 582−588 (2003). 243. T. Xie, J. M. Bowman, K. A. Peterson and B. Ramachandran, Quantum calculations of the rate constant for the O(3P) + HCl reaction on new ab initio 3 A″ and 3A′ surfaces, J. Chem. Phys. 119 (18), 9601− 9608 (2003). 244. D. P. Tew, N. C. Handy, S. Carter, S. Irle and J. M. Bowman, The internal coordinate path Hamiltonian; application to methanol and malonaldehyde, Mol. Phys. 101 (23−24), 3513−3525 (2003). 245. R. E. Johnson and J. M. Bowman, “Atomic and Molecular Collisions”, In Encyclopedia of Physical Science and Technology (Third Edition), edited by R. A. Meyers (Academic Press, New York, 2003), Vol. 1, pp 721−744. 246. X. C. Huang, H. M. Cho, S. Carter, L. Ojamae, J. M. Bowman and S. J. Singer, Full dimensional quantum calculations of vibrational energies of H5O2+, J. Phys. Chem. A 107 (37), 7142−7151 (2003). 247. X. C. Huang, S. Carter and J. M. Bowman, Ab initio potential energy surface and rovibrational energies of H3O+ and its isotopomers, J. Chem. Phys. 118 (12), 5431−5441 (2003). 248. J. Dai, Z. Bacic, X. C. Huang, S. Carter and J. M. Bowman, A theoretical study of vibrational mode coupling in H5O2+, J. Chem. Phys. 119 (13), 6571− 6580 (2003). 249. A. Brown, B. J. Braams, K. Christoffel, Z. Jin and J. M. Bowman, Classical and quasiclassical spectral analysis of CH5+ using an ab initio potential energy surface, J. Chem. Phys. 119 (17), 8790−8793 (2003). 250. J. M. Bowman, X. B. Zhang and A. Brown, Normal-mode analysis without the Hessian: A driven moleculardynamics approach, J. Chem. Phys. 119 (2), 646−650 (2003). 251. J. M. Bowman, S. Carter and X. C. Huang, MULTIMODE: a code to calculate rovibrational energies of polyatomic molecules, Int. Rev. Phys. Chem. 22 (3), 533− 549 (2003). 252. T. Barger, A. M. Wodtke and J. M. Bowman, Radiative relaxation and isomeric branching of highly excited HCN: the importance of delocalized vibrational states, Astrophys. J. 587 (2), 841−846 (2003). 253. X. B. Zhang, S. L. Zou, L. B. Harding and J. M. Bowman, A global ab initio potential energy surface for formaldehyde, J. Phys. Chem. A 108 (41), 8980−8986 (2004). 254. D. Townsend, S. A. Lahankar, S. K. Lee, S. D. Chambreau, A. G. Suits, X. Zhang, J. Rheinecker, L. B. Harding and J. M. Bowman, The roaming atom: straying from the reaction path in formaldehyde decomposition, Science 306 (5699), 1158−1161 (2004). 255. J. Rheinecker, T. Xie and J. M. Bowman, A reduced dimensionality quasiclassical and quantum study of the 6918



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proton transfer reaction H3O+ + H2O → H2O + H3O+, J. Chem. Phys. 120 (15), 7018−7023 (2004). M. J. Nee, A. Osterwalder, D. M. Neumark, C. Kaposta, C. C. Uhalte, T. Xie, A. Kaledin, J. M. Bowman, S. Carter and K. R. Asmis, Experimental and theoretical study of the infrared spectra of BrHI− and BrDI−, J. Chem. Phys. 121 (15), 7259−7268 (2004). A. B. McCoy, B. J. Braams, A. Brown, X. C. Huang, Z. Jin and J. M. Bowman, Ab initio diffusion Monte Carlo calculations of the quantum behavior of CH5+ in full dimensionality, J. Phys. Chem. A 108 (23), 4991−4994 (2004). M. Kaledin, A. Brown, A. L. Kaledin and J. M. Bowman, Normal mode analysis using the driven molecular dynamics Method. II. an application to biological macromolecules, J. Chem. Phys. 121 (12), 5646−5653 (2004). A. L. Kaledin, X. C. Huang and J. M. Bowman, Comparison of classical, new corrected-classical, and semiclassical IR spectra of nonrotating H2O with quantum calculations, Chem. Phys. Lett. 384 (1−3), 80−85 (2004). X. C. Huang, B. J. Braams, S. Carter and J. M. Bowman, Quantum calculations of vibrational energies of H3O2− on an ab initio potential, J. Am. Chem. Soc. 126 (16), 5042−5043 (2004). A. Chakraborty, D. G. Truhlar, J. M. Bowman and S. Carter, Calculation of converged rovibrational energies and partition function for methane using vibrational− rotational configuration interaction, J. Chem. Phys. 121 (5), 2071−2084 (2004). A. Brown, A. B. McCoy, B. J. Braams, Z. Jin and J. M. Bowman, Quantum and classical studies of vibrational motion of CH5+ on a global potential energy surface obtained from a novel ab initio direct dynamics approach, J. Chem. Phys. 121 (9), 4105−4116 (2004). J. M. Bowman and S. S. Xantheas, “Morphing” of ab initio-based interaction potentials to spectroscopic accuracy: application to Cl−(H2O), Pure Appl. Chem. 76 (1), 29−35 (2004). X. B. Zhang, J. L. Rheinecker and J. M. Bowman, Quasiclassical trajectory study of formaldehyde unimolecular dissociation: H2CO → H2 + CO, H + HCO, J. Chem. Phys. 122 (11), 114313 (2005). Z. Xie, B. J. Braams and J. M. Bowman, Ab initio global potential-energy surface for H5+ → H3+ + H2, J. Chem. Phys. 122 (22), 224307 (2005). T. Xie and J. M. Bowman, Quantum inelastic scattering study of isotope effects in ozone stabilization dynamics, Chem. Phys. Lett. 412 (1−3), 131−134 (2005). T. Xie, J. M. Bowman, J. W. Duff, M. Braunstein and B. Ramachandran, Quantum and quasiclassical studies of the O(3P) + HCl → OH + Cl(2P) reaction using benchmark potential surfaces, J. Chem. Phys. 122 (1) (2005). J. L. Rheinecker, X. Zhang and J. M. Bowman, Quasiclassical trajectory studies of the dynamics of H2CO on a global ab initio-based potential energy surface, Mol. Phys. 103 (6−8), 1067−1074 (2005). S. C. Park, B. J. Braams and J. M. Bowman, Construction of a global potential energy surface from novel ab initio molecular dynamics for the O(3P) + C3H3 reaction, J. Theor. Comput. Chem. 4 (1), 163−173 (2005).

270. A. B. McCoy, X. C. Huang, S. Carter, M. Y. Landeweer and J. M. Bowman, Full-dimensional vibrational calculations for H5O2+ using an ab initio potential energy surface, J. Chem. Phys. 122 (6), 061101 (2005). 271. A. B. McCoy, X. C. Huang, S. Carter and J. M. Bowman, Quantum studies of the vibrations in H3O2− and D3O2−, J. Chem. Phys. 123 (6), 064317 (2005). 272. X. C. Huang, B. J. Braams and J. M. Bowman, Ab initio potential energy and dipole moment surfaces for H5O2+, J. Chem. Phys. 122 (4), 044308 (2005). 273. N. I. Hammer, E. G. Diken, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, K. D. Jordan, A. B. McCoy, X. Huang, J. M. Bowman and S. Carter, The vibrational predissociation spectra of the H5O2+·RGn (RG = Ar, Ne) clusters: correlation of the solvent perturbations in the free OH and shared proton transitions of the Zundel ion, J. Chem. Phys. 122 (24), 244301 (2005). 274. E. G. Diken, J. M. Headrick, J. R. Roscioli, J. C. Bopp, M. A. Johnson, A. B. McCoy, X. C. Huang, S. Carter and J. M. Bowman, Argon predissociation spectroscopy of the OH−·H2O and Cl−·H2O complexes in the 1000−1900 cm−1 region: intramolecular bending transitions and the search for the shared proton fundamental in the hydroxide monohydrate, J. Phys. Chem. A 109 (4), 571−575 (2005). 275. A. Brown, M. Kaledin, J. M. Bowman and A. Kaledin, “Driven Molecular Dynamics for Normal Modes of Biomolecules without the Hessian, and Beyond”, In Normal Mode Analysis, edited by Q. Cui and I. Bahar (Chapman and Hall/CRC, Boca Raton, FL, 2005), pp 281−300. 276. J. M. Bowman, S. Carter and N. C. Handy, “Progress in the quantum description of vibrational motion of polyatomic molecules”, In Theory and Applications of Computational Chemistry: The First 40 Years, edited. C. Dykstra, G. Frenking, K S. Kim and G E. Scuseria (Elsevier, Amsterdam, 2005), pp 251−267. 277. J. M. Bowman, Enhancement of tunneling due to resonances in prebarrier wells in chemical reactions, Chem. Phys. 308 (3), 255−257 (2005). 278. X. B. Zhang, B. J. Braams and J. M. Bowman, An ab initio potential surface describing abstraction and exchange for H + CH4, J. Chem. Phys. 124 (2), 021104 (2006). 279. H. M. Yin, S. H. Kable, X. Zhang and J. M. Bowman, Signatures of H 2CO photodissociation from two electronic states, Science 311 (5766), 1443−1446 (2006). 280. Z. Xie, J. M. Bowman and X. B. Zhang, Quasiclassical trajectory study of the reaction H + CH4(υ3 = 0,1) → CH3 + H2 using a new ab initio potential energy surface, J. Chem. Phys. 125 (13), 133120 (2006). 281. Z. Xie and J. M. Bowman, Quasiclassical trajectory study of the reaction of fast H atoms with C−H stretch excited CHD3, Chem. Phys. Lett. 429 (4−6), 355−359 (2006). 282. Z. Xie and J. A. Bowman, Zero-point energy constraint in quasi-classical trajectory calculations, J. Phys. Chem. A 110 (16), 5446−5449 (2006). 283. J. Y. Wu, X. C. Huang, S. Carter and J. M. Bowman, Tests of MULTIMODE calculations of rovibrational energies of CH4, Chem. Phys. Lett. 426 (4−6), 285−289 (2006). 284. A. R. Sharma, J. Y. Wu, B. J. Braams, S. Carter, R. Schneider, B. Shepler and J. M. Bowman, Potential 6919



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energy surface and MULTIMODE vibrational analysis of C2H3+, J. Chem. Phys. 125 (22), 224306 (2006). J. L. Rheinecker and J. M. Bowman, The calculated infrared spectrum of Cl−H2O using a full dimensional ab initio potential surface and dipole moment surface, J. Chem. Phys. 124 (13), 131102 (2006). J. Rheinecker and J. M. Bowman, Ab initio calculation of the low-lying vibrational states of C2H2(A) in full dimensionality, J. Phys. Chem. A 110 (16), 5464−5467 (2006). J. Rheinecker and J. M. Bowman, The calculated infrared spectrum of Cl−H2O using a new full dimensional ab initio potential surface and dipole moment surface, J. Chem. Phys. 125 (13), 133206 (2006). W. K. Park, J. Park, S. C. Park, B. J. Braams, C. Chen and J. M. Bowman, Quasiclassical trajectory calculations of the reaction C + C2H2 → l-C 3H, c-C3H + H, C3+ H2 using full-dimensional triplet and singlet potential energy surfaces, J. Chem. Phys. 125 (8), 081101 (2006). J. J. Pan, D. J. Arseneau, M. Senba, D. M. Garner, D. G. Fleming, T. Xie and J. M. Bowman, Termolecular kinetics for the Mu + CO + M recombination reaction: a unique test of quantum rate theory, J. Chem. Phys. 125 (1), 014307 (2006). S. A. Lahankar, S. D. Chambreau, D. Townsend, F. Suits, J. Farnum, X. B. Zhang, J. M. Bowman and A. G. Suits, The roaming atom pathway in formaldehyde decomposition, J. Chem. Phys. 125 (4), 044303 (2006). M. Kaledin, A. L. Kaledin and J. M. Bowman, Vibrational analysis of the H5O2+ infrared spectrum using molecular and driven molecular dynamics, J. Phys. Chem. A 110 (9), 2933−2939 (2006). A. L. Kaledin, M. Kaledin and J. M. Bowman, All-atom calculation of the normal modes of bacteriorhodopsin using a sliding block iterative diagonalization method, J. Chem Theory. Comput. 2 (1), 166−174 (2006). Z. Jin, B. J. Braams and J. M. Bowman, An ab initio based global potential energy surface describing CH5+ → CH3+ + H2, J. Phys. Chem. A 110 (4), 1569−1574 (2006). X. C. Huang, A. B. McCoy, J. M. Bowman, L. M. Johnson, C. Savage, F. Dong and D. J. Nesbitt, Quantum deconstruction of the infrared spectrum of CH5+, Science 311 (5757), 60−63 (2006). X. C. Huang, L. M. Johnson, J. M. Bowman and A. B. McCoy, Deuteration effects on the structure and infrared spectrum of CH5+, J. Am. Chem. Soc. 128 (11), 3478− 3479 (2006). X. C. Huang, B. J. Braams and J. M. Bowman, Ab initio potential energy and dipole moment surfaces of (H2O)2, J. Phys. Chem. A 110 (2), 445−451 (2006). J. M. Bowman and X. B. Zhang, New insights on reaction dynamics from formaldehyde photodissociation, Phys. Chem. Chem. Phys. 8 (3), 321−332 (2006). J. M. Bowman, X. C. Huang, L. B. Harding and S. Carter, The determination of molecular properties from MULTIMODE with an application to the calculation of Franck−Condon factors for photoionization of CF3 to CF3+, Mol. Phys. 104 (1), 33−45 (2006). J. M. Bowman, Skirting the transition state, a new paradigm in reaction rate theory, Proc. Natl. Acad. Sci. U.S.A. 103 (44), 16061−16062 (2006). K. R. Asmis, D. M. Neumark and J. M. Bowman, “Gas phase vibrational spectroscopy of strong hydrogen

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bonds”, In Hydrogen-Transfer Reactions, edited by J. T. Hynes, J. P. Klinman, H.-H. Limbach and R. L. Schowen (Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, Germany, 2006), pp 53−78. Y. Wang, B. J. Braams and J. M. Bowman, Ab intio based potential energy surfaces and Franck−Condon analysis of ionization thresholds of cyclic-C3H and linear-C3H, J. Phys. Chem. A 111 (19), 4056−4061 (2007). B. C. Shepler, B. H. Yang, T. J. D. Kumar, P. C. Stancil, J. M. Bowman, N. Balakrishnan, P. Zhang, E. Bodo and A. Dalgarno, Low energy H+CO scattering revisited: CO rotational excitation with new potential surfaces, Astron. Astrophys. 475 (2), L15-L18 (2007). B. C. Shepler, B. J. Braams and J. M. Bowman, Quasiclassical trajectory calculations of acetaldehyde dissociation on a global potential energy surface indicate significant nontransition state dynamics, J. Phys. Chem. A 111 (34), 8282−8285 (2007). S. A. Lahankar, S. D. Chambreau, X. B. Zhang, J. M. Bowman and A. G. Suits, Energy dependence of the roaming atom pathway in formaldehyde decomposition, J. Chem. Phys. 126 (4), 044314 (2007). A. L. Kaledin and J. M. Bowman, Full dimensional quantum calculations of vibrational energies of Nmethylacetamide, J. Phys. Chem. A 111 (25), 5593− 5598 (2007). R. I. Kaiser, L. Belau, S. R. Leone, M. Ahmed, Y. Wang, B. J. Braams and J. M. Bowman, A combined experimental and computational study on the ionization energies of the cyclic and linear C 3 H isomers, ChemPhysChem 8 (8), 1236−1239 (2007). C. E. Hinkle, A. B. McCoy, X. C. Huang and J. M. Bowman, Comment on “Nature of the chemical bond in protonated methane”, J. Phys. Chem. A 111 (10), 2033− 2034 (2007). J. D. Farnum, X. B. Zhang and J. M. Bowman, Formaldehyde photodissociation: dependence on total angular momentum and rotational alignment of the CO product, J. Chem. Phys. 126 (13), 134305 (2007). J. D. Farnum and J. M. Bowman, phase space analysis of formaldehyde dissociation branching and comparison with quasiclassical trajectory calculations, J. Phys. Chem. A 111 (41), 10376−10380 (2007). K. M. Christoffel, Z. Jin, B. J. Braams and J. M. Bowman, Quasiclassical trajectory study of the CH3+ + HD → CH2D+ + H2 reaction, J. Phys. Chem. A 111 (29), 6658− 6664 (2007). C. Chen, B. C. Shepler, B. J. Braams and J. M. Bowman, Quasiclassical trajectory calculations of the OH + NO2 association reaction on a global potential energy surface, J. Chem. Phys. 127 (10), 104310 (2007). J. M. Bowman, X. C. Huang, N. C. Handy and S. Carter, Vibrational levels of methanol calculated by the reaction path version of MULTIMODE, using an ab initio, fulldimensional potential, J. Phys. Chem. A 111 (31), 7317− 7321 (2007). Y. Wang and J. M. Bowman, One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode, J. Chem. Phys. 129 (12), 121103 (2008). Y. Wang, S. Carter, B. J. Braams and J. M. Bowman, MULTIMODE quantum calculations of intramolecular vibrational energies of the water dimer and trimer using dx.doi.org/10.1021/jp405532u | J. Phys. Chem. A 2013, 117, 6911−6924


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ab initio-based potential energy surfaces, J. Chem. Phys. 128 (7), 071101 (2008). Y. Wang, B. J. Braams, J. M. Bowman, S. Carter and D. P. Tew, Full-dimensional quantum calculations of groundstate tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface, J. Chem. Phys. 128 (22), 224314 (2008). B. C. Shepler, E. Epifanovsky, P. Zhang, J. M. Bowman, A. I. Krylov and K. Morokuma, Photodissociation dynamics of formaldehyde initiated at the T 1 /S 0 minimum energy crossing configurations, J. Phys. Chem. A 112 (51), 13267−13270 (2008). B. C. Shepler, B. J. Braams and J. M. Bowman, “Roaming” dynamics in CH3CHO photodissociation revealed on a global potential energy surface, J. Phys. Chem. A 112 (39), 9344−9351 (2008). J. E. Mann, Z. Xie, J. D. Savee, B. J. Braams, J. M. Bowman and R. E. Continetti, Probing the structure of CH5+ by dissociative charge exchange, J. Am. Chem. Soc. 130 (12), 3730−3731 (2008). S. A. Lahankar, V. Goncharov, F. Suits, J. D. Farnum, J. M. Bowman and A. G. Suits, Further aspects of the roaming mechanism in formaldehyde dissociation, Chem. Phys. 347 (1−3), 288−299 (2008). L. Koziol, Y. Wang, B. J. Braams, J. M. Bowman and A. I. Krylov, The theoretical prediction of infrared spectra of trans- and cis-hydroxycarbene calculated using full dimensional ab initio potential energy and dipole moment surfaces, J. Chem. Phys. 128 (20), 204310 (2008). X. C. Huang, S. Habershon and J. M. Bowman, Comparison of quantum, classical, and ring-polymer molecular dynamics infrared spectra of Cl−(H2O) and H+(H2O)2, Chem. Phys. Lett. 450 (4−6), 253−257 (2008). X. Huang, B. J. Braams, J. M. Bowman, R. E. A. Kelly, J. Tennyson, G. C. Groenenboom and A. van Der Avoird, New ab initio potential energy surface and the vibration− rotation-tunneling levels of (H2O)2 and (D2O)2, J. Chem. Phys. 128 (3), 034312 (2008). B. R. Heazlewood, M. J. T. Jordan, S. H. Kable, T. M. Selby, D. L. Osborn, B. C. Shepler, B. J. Braams and J. M. Bowman, Roaming is the dominant mechanism for molecular products in acetaldehyde photodissociation, Proc. Natl. Acad. Sci. U.S.A. 105 (35), 12719−12724 (2008). G. Czakó, B. J. Braams and J. M. Bowman, Accurate ab initio structure, dissociation energy, and vibrational spectroscopy of the F−−CH4 anion complex, J. Phys. Chem. A 112 (32), 7466−7472 (2008). J. M. Bowman, T. Carrington and H. D. Meyer, Variational quantum approaches for computing vibrational energies of polyatomic molecules, Mol. Phys. 106 (16−18), 2145−2182 (2008). J. M. Bowman, Chemistry: beyond Born−Oppenheimer, Science 319 (5859), 40−41 (2008). P. H. Acioli, Z. Xie, B. J. Braams and J. M. Bowman, Vibrational ground state properties of H5+ and its isotopomers from diffusion Monte Carlo calculations, J. Chem. Phys. 128 (10), 104318 (2008). R. Warmbier, R. Schneider, A. R. Sharma, B. J. Braams, J. M. Bowman and P. H. Hauschildt, Ab initio modeling of

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molecular IR spectra of astrophysical interest: application to CH4, Astron. Astrophys. 495 (2), 655−661 (2009). Y. Wang, B. C. Shepler, B. J. Braams and J. M. Bowman, Full-dimensional, ab initio potential energy and dipole moment surfaces for water, J. Chem. Phys. 131 (5), 054511 (2009). A. R. Sharma, B. J. Braams, S. Carter, B. C. Shepler and J. M. Bowman, Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl, J. Chem. Phys. 130 (17), 174301 (2009). A. Shank, Y. Wang, A. Kaledin, B. J. Braams and J. M. Bowman, Accurate ab initio and “hybrid” potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer, J. Chem. Phys. 130 (14), 144314 (2009). J. E. Mann, Z. Xie, J. D. Savee, J. M. Bowman and R. E. Continetti, Production of vibrationally excited H2O from charge exchange of H3O+ with cesium, J. Chem. Phys. 130 (4), 041102 (2009). L. Koziol, V. A. Mozhayskiy, B. J. Braams, J. M. Bowman and A. I. Krylov, Ab initio calculation of the photoelectron spectra of the hydroxycarbene diradicals, J. Phys. Chem. A 113 (27), 7802−7809 (2009). E. Kamarchik, Y. Wang and J. M. Bowman, Reduceddimensional quantum approach to tunneling splittings using saddle-point normal coordinates, J. Phys. Chem. A 113 (26), 7556−7562 (2009). M. Kaledin, A. L. Kaledin, J. M. Bowman, J. Ding and K. D. Jordan, Calculation of the vibrational spectra of H5O2+ and its deuterium-substituted isotopologues by molecular dynamics simulations, J. Phys. Chem. A 113 (26), 7671− 7677 (2009). V. Goncharov, S. A. Lahankar, J. D. Farnum, J. M. Bowman and A. G. Suits, Roaming dynamics in formaldehyde-d2 dissociation, J. Phys. Chem. A 113 (52), 15315−15319 (2009). G. Czakó, B. C. Shepler, B. J. Braams and J. M. Bowman, Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F + CH4 → HF + CH3 reaction, J. Chem. Phys. 130 (8), 084301 (2009). G. Czakó, B. Nagy, G. Tasi, A. Somogyi, J. Simunek, J. Noga, B. J. Braams, J. M. Bowman and A. G. Csaszar, Proton affinity and enthalpy of formation of formaldehyde, Int. J. Quantum Chem. 109 (11), 2393−2409 (2009). G. Czakó and J. M. Bowman, CH stretching excitation steers the F atom to the CD bond in the F + CHD3 reaction, J. Am. Chem. Soc. 131 (48), 17534−17535 (2009). G. Czakó and J. M. Bowman, Quasiclassical trajectory calculations of correlated product distributions for the F + CHD3 (v1 = 0,1) reactions using an ab initio potential energy surface, J. Chem. Phys. 131 (24), 244302 (2009). K. M. Christoffel and J. M. Bowman, Three reaction pathways in the H + HCO → H2 + CO Reaction, J. Phys. Chem. A 113 (16), 4138−4144 (2009). C. Chen, B. C. Shepler, B. J. Braams and J. M. Bowman, Quasiclassical trajectory calculations of the HO2 + NO reaction on a global potential energy surface, Phys. Chem. Chem. Phys. 11 (23), 4722−4727 (2009). S. Carter, A. R. Sharma, J. M. Bowman, P. Rosmus and R. Tarroni, Calculations of rovibrational energies and dipole dx.doi.org/10.1021/jp405532u | J. Phys. Chem. A 2013, 117, 6911−6924


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transition intensities for polyatomic molecules using MULTIMODE, J. Chem. Phys. 131 (22), 224106 (2009). S. Carter, N. C. Handy and J. M. Bowman, High torsional vibrational energies of H2O2 and CH3OH studied by MULTIMODE with a large amplitude motion coupled to two effective contraction schemes, Mol. Phys. 107 (8−12), 727−737 (2009). B. J. Braams and J. M. Bowman, Permutationally invariant potential energy surfaces in high dimensionality, Int. Rev. Phys. Chem. 28 (4), 577−606 (2009). W. Q. Zhang, Y. Zhou, G. R. Wu, Y. P. Lu, H. L. Pan, B. N. Fu, Q. A. Shuai, L. Liu, S. Liu, L. L. Zhang, B. Jiang, D. X. Dai, S. Y. Lee, Z. Xie, B. J. Braams, J. M. Bowman, M. A. Collins, D. H. Zhang and X. M. Yang, Depression of reactivity by the collision energy in the single barrier H + CD4 → HD + CD3 reaction, Proc. Natl. Acad. Sci. U.S.A. 107 (29), 12782−12785 (2010). Z. Xie and J. M. Bowman, Permutationally invariant polynomial basis for molecular energy surface fitting via monomial symmetrization, J. Chem. Theory Comput. 6 (1), 26−34 (2010). Y. Wang, J. M. Bowman and X. C. Huang, Communication: prediction of the rate constant of bimolecular hydrogen exchange in the water dimer using an ab initio potential energy surface, J. Chem. Phys. 133 (11), 111103 (2010). Y. Wang and J. M. Bowman, Toward an ab initio flexible potential for water, and postharmonic quantum vibrational analysis of water clusters, Chem. Phys. Lett. 491 (1−3), 1−10 (2010). D. Y. Wang, Z. Xie and J. M. Bowman, Seven-degree-offreedom, quantum scattering dynamics study of the H2D+ + H2 reaction, J. Chem. Phys. 132 (8), 084305 (2010). J. E. Mann, Z. Xie, J. D. Savee, J. M. Bowman and R. E. Continetti, Dissociation dynamics of isotopologs of CH5 studied by charge exchange of CH5+ with Cs and quasiclassical trajectory calculations, J. Phys. Chem. A 114 (43), 11408−11416 (2010). J. H. Lehman, L. P. Dempsey, M. I. Lester, B. Fu, E. Kamarchik and J. M. Bowman, Collisional quenching of OD(A2Σ+) by H2: experimental and theoretical studies of the state-resolved OD (X2Π) product distribution and branching fraction, J. Chem. Phys. 133 (16), 164307 (2010). E. Kamarchik, L. Koziol, H. Reisler, J. M. Bowman and A. I. Krylov, Roaming pathway leading to unexpected water plus vinyl products in C2H4OH dissociation, J. Phys. Chem. Lett. 1 (20), 3058−3065 (2010). E. Kamarchik, O. Kostko, J. M. Bowman, M. Ahmed and A. I. Krylov, Spectroscopic signatures of proton transfer dynamics in the water dimer cation, J. Chem. Phys. 132 (19), 194311 (2010). E. Kamarchik, B. N. Fu and J. M. Bowman, Communications: classical trajectory study of the postquenching dynamics of OH (A2Σ+) by H2 initiated at conical intersections, J. Chem. Phys. 132 (9), 091102 (2010). E. Kamarchik and J. M. Bowman, Quantum vibrational analysis of hydrated ions using an ab initio potential, J. Phys. Chem. A 114 (49), 12945−12951 (2010). B. Fu, E. Kamarchik and J. M. Bowman, Quasiclassical trajectory study of the postquenching dynamics of

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OH(A2Σ+)by H2/D2 on a global potential energy surface, J. Chem. Phys. 133 (16), 164306 (2010). G. Czakó, Q. A. Shuai, K. P. Liu and J. M. Bowman, Communication: experimental and theoretical investigations of the effects of the reactant bending excitations in the F + CHD3 reaction, J. Chem. Phys. 133 (13), 131101 (2010). G. Czakó, A. L. Kaledin and J. M. Bowman, A practical Method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer, J. Chem. Phys. 132 (16), 164103 (2010). G. Czakó, A. L. Kaledin and J. M. Bowman, Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface, Chem. Phys. Lett. 500 (4− 6), 217−222 (2010). P. F. Conforti, M. Braunstein, B. J. Braams and J. M. Bowman, Global potential energy surfaces for O(3P) + H2O(1A1) collisions, J. Chem. Phys. 133 (16). 164312 (2010). T. C. Cheng, B. Bandyopadyay, Y. Wang, S. Carter, B. J. Braams, J. M. Bowman and M. A. Duncan, Sharedproton mode lights up the infrared spectrum of fluxional cations H5+ and D5+, J. Phys. Chem. Lett. 1 (4), 758−762 (2010). C. Chen, B. Braams, D. Y. Lee, J. M. Bowman, P. L. Houston and D. Stranges, Evidence for vinylidene production in the photodissociation of the allyl radical, J. Phys. Chem. Lett. 1 (12), 1875−1880 (2010). J. M. Bowman, B. J. Braams, S. Carter, C. Chen, G. Czakó, B. Fu, X. Huang, E. Kamarchik, A. R. Sharma, B. C. Shepler, Y. Wang and Z. Xie, Ab initio-based potential energy surfaces for complex molecules and molecular complexes, J. Phys. Chem. Lett. 1 (12), 1866−1874 (2010). Y. Wang, X. C. Huang, B. C. Shepler, B. J. Braams and J. M. Bowman, Flexible, ab initio potential, and dipole moment surfaces for water. I. tests and applications for clusters up to the 22-mer, J. Chem. Phys. 134 (9), 094509 (2011). Y. Wang and J. M. Bowman, Ab initio potential and dipole moment surfaces for water. II. local-monomer calculations of the infrared spectra of water clusters, J. Chem. Phys. 134 (15), 154510 (2011). Y. Wang and J. M. Bowman, Communication: rigorous calculation of dissociation energies (D0) of the water trimer, (H2O)3 and (D2O)3, J. Chem. Phys. 135 (13), 131101 (2011). B. C. Shepler, Y. C. Han and J. M. Bowman, Are roaming and conventional saddle points for H2CO and CH3CHO dissociation to molecular products isolated from each other?, J. Phys. Chem. Lett. 2 (7), 834−838 (2011). B. A. McGuire, Y. Wang, J. M. Bowman and S. L. W. Weaver, Do H5+ and its isotopologues have rotational spectra?, J. Phys. Chem. Lett. 2 (12), 1405−1407 (2011). E. Kamarchik, Y. Wang and J. M. Bowman, Quantum vibrational analysis and infrared spectra of microhydrated sodium ions using an ab initio potential, J. Chem. Phys. 134 (11), 114311 (2011). Y. C. Han, B. C. Shepler and J. M. Bowman, Quasiclassical trajectory calculations of the dissociation dx.doi.org/10.1021/jp405532u | J. Phys. Chem. A 2013, 117, 6911−6924


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387. A. R. Sharma, J. M. Bowman and D. J. Nesbitt, Largeamplitude dynamics in vinyl radical: the role of quantum tunneling as an isomerization mechanism, J. Chem. Phys. 136 (3), 034305 (2012). 388. G. Niehues, A. L. Kaledin, J. M. Bowman and M. Havenith, Driving of a small solvated peptide in the IR and THz range: a comparative study of energy flow, J. Phys. Chem. B 116 (33), 10020−10025 (2012). 389. R. Liu, M. H. Yang, G. Czakó, J. M. Bowman, J. Li and H. Guo, Mode selectivity for a “central” barrier reaction: eight-dimensional quantum studies of the O(3P) + CH4 → OH + CH3 reaction on an ab initio potential energy surface, J. Phys. Chem. Lett. 3 (24), 3776−3780 (2012). 390. H. C. Liu, Y. Wang and J. M. Bowman, Quantum calculations of intramolecular IR spectra of ice models using ab initio potential and dipole moment surfaces, J. Phys. Chem. Lett. 3 (24), 3671−3676 (2012). 391. J. Li, C. J. Xie, J. Y. Ma, Y. Wang, R. Dawes, D. Q. Xie, J. M. Bowman and H. Guo, Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface, J. Phys. Chem. A 116 (21), 5057−5067 (2012). 392. J. Li, Y. Wang, B. Jiang, J. Y. Ma, R. Dawes, D. Q. Xie, J. M. Bowman and H. Guo, Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction, J. Chem. Phys. 136 (4), 041103 (2012). 393. E. Kamarchik, C. Rodrigo, J. M. Bowman, H. Reisler and A. I. Krylov, Overtone-induced dissociation and isomerization dynamics of the hydroxymethyl radical (CH2OH and CD2OH). I. a theoretical study, J. Chem. Phys. 136 (8), 084304 (2012). 394. Z. Homayoon, P. G. Jambrina, F. J. Aoiz and J. M. Bowman, Communication: Rate coefficients from quasiclassical trajectory calculations from the reverse reaction: the Mu + H2 reaction revisited, J. Chem. Phys. 137 (2), 021102 (2012). 395. Y. C. Han, A. R. Sharma and J. M. Bowman, Quasiclassical trajectory study of fast H-atom collisions with acetylene, J. Chem. Phys. 136 (21), 214313 (2012). 396. B. N. Fu, Y. C. Han, J. M. Bowman, F. Leonori, N. Balucani, L. Angelucci, A. Occhiogrosso, R. Petrucci and P. Casavecchia, Experimental and theoretical studies of the O(3P) + C2H4 reaction dynamics: collision energy dependence of branching ratios and extent of intersystem crossing, J. Chem. Phys. 137 (22), 22A532 (2012). 397. B. N. Fu, Y. C. Han, J. M. Bowman, L. Angelucci, N. Balucani, F. Leonori and P. Casavecchia, Intersystem crossing and dynamics in O(3P) + C2H4 multichannel reaction: rxperiment validates theory, Proc. Natl. Acad. Sci. U.S.A. 109 (25), 9733−9738 (2012). 398. B. N. Fu, Y. C. Han and J. M. Bowman, Three-state surface hopping calculations of acetaldehyde photodissociation to CH3 + HCO on ab initio potential surfaces, Faraday Discuss. 157, 27−39 (2012). 399. G. Czakó and J. M. Bowman, Accurate ab initio potential energy surface, thermochemistry, and dynamics of the Cl(2P, 2P3/2) + CH4 → HCl + CH3 and H + CH3Cl reactions, J. Chem. Phys. 136 (4), 044307 (2012). 400. G. Czakó and J. M. Bowman, Dynamics of the O(3P) + CHD3(vCH = 0,1) reactions on an accurate ab initio potential energy surface, Proc. Natl. Acad. Sci. U.S.A. 109 (21), 7997−8001 (2012).

dynamics of CH3CHO at high energy yield many products, J. Phys. Chem. Lett. 2 (14), 1715−1719 (2011). B. N. Fu, B. C. Shepler and J. M. Bowman, Three-state trajectory surface hopping studies of the photodissociation dynamics of formaldehyde on ab initio potential energy surfaces, J. Am. Chem. Soc. 133 (20), 7957−7968 (2011). G. Czakó, Y. Wang and J. M. Bowman, Communication: quasiclassical trajectory calculations of correlated product-state distributions for the dissociation of (H2O)2 and (D2O)2, J. Chem. Phys. 135 (15), 151102 (2011). G. Czakó and J. M. Bowman, An ab initio spin−orbitcorrected potential energy surface and dynamics for the F + CH4 and F + CHD3 reactions, Phys. Chem. Chem. Phys. 13 (18), 8306−8312 (2011). G. Czakó and J. M. Bowman, Dynamics of the reaction of methane with chlorine atom on an accurate potential energy surface, Science 334 (6054), 343−346 (2011). M. Cheng, Y. Feng, Y. K. Du, Q. H. Zhu, W. J. Zheng, G. Czakó and J. M. Bowman, Communication: probing the entrance channels of the X + CH4 → HX + CH3 (X = F, Cl, Br, I) reactions via photodetachment of X−−CH4, J. Chem. Phys. 134 (19), 191102 (2011). C. Chen, B. Braams, D. Y. Lee, J. M. Bowman, P. L. Houston and D. Stranges, The dynamics of allyl radical dissociation, J. Phys. Chem. A 115 (25), 6797−6804 (2011). A. Chakraborty, D. G. Truhlar, J. M. Bowman and S. Carter, Erratum: “Calculation of converged rovibrational energies and partition function for methane using vibrational-rotational configuration interaction” [vol 121, pg 2071, 2004], J. Chem. Phys. 135 (11), 119904 (2011). S. Carter, A. R. Sharma and J. M. Bowman, Multimode calculations of rovibrational energies and dipole transition intensities for polyatomic molecules with torsional motion: application to H2O2, J. Chem. Phys. 135 (1), 014308 (2011). J. M. Bowman and A. G. Suits, Roaming reactions: the third way, Phys. Today 64 (11), 33−37 (2011). J. M. Bowman and B. C. Shepler, Roaming radicals, Annu. Rev. Phys. Chem. 62, 531−553 (2011). J. M. Bowman, G. Czakó and B. N. Fu, High-dimensional ab initio potential energy surfaces for reaction dynamics calculations, Phys. Chem. Chem. Phys. 13 (18), 8094− 8111 (2011). Z. J. Zhang, Y. Zhou, D. H. Zhang, G. Czakó and J. M. Bowman, Theoretical study of the validity of the polanyi rules for the late-barrier Cl + CHD3 reaction, J. Phys. Chem. Lett. 3 (23), 3416−3419 (2012). B. L. Zhang, K. P. Liu, G. Czakó and J. M. Bowman, Translational energy dependence of the Cl + CH4(vb = 0, 1) reactions: a joint crossed-beam and quasiclassical trajectory study, Mol. Phys. 110 (15−16), 1617−1626 (2012). Y. Wang and J. M. Bowman, Coupled-monomers in molecular assemblies: theory and application to the water tetramer, pentamer, and ring hexamer, J. Chem. Phys. 136 (14), 144113 (2012). Y. Wang, V. Babin, J. M. Bowman and F. Paesani, The Water hexamer: cage, prism, or both. full dimensional quantum simulations say both, J. Am. Chem. Soc. 134 (27), 11116−11119 (2012). 6923




401. T. C. Cheng, L. Jiang, K. R. Asmis, Y. Wang, J. M. Bowman, A. M. Ricks and M. A. Duncan, Mid- and far-IR spectra of H5+ and D5+ compared to the predictions of anharmonic theory, J. Phys. Chem. Lett. 3 (21), 3160− 3166 (2012). 402. L. C. Ch’ng, A. K. Samanta, G. Czakó, J. M. Bowman and H. Reisler, Experimental and theoretical investigations of energy transfer and hydrogen-bond breaking in the water dimer, J. Am. Chem. Soc. 134 (37), 15430−15435 (2012). 403. S. Carter, A. R. Sharma and J. M. Bowman, Firstprinciples calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE, J. Chem. Phys. 137 (15) (2012). 404. S. Carter, J. M. Bowman and N. C. Handy, Multimode calculations of rovibrational energies of C2H4 and C2D4, Mol. Phys. 110 (9−10), 775−781 (2012). 405. P. Barragan, R. Prosmiti, Y. Wang and J. M. Bowman, Full-dimensional (15-dimensional) ab initio analytical potential energy surface for the H7+ cluster, J. Chem. Phys. 136 (22), 224302 (2012). 406. Y. Wang and J. M. Bowman, IR spectra of the water hexamer: theory, with inclusion of the monomer bend overtone, and experiment are in agreement, J. Phys. Chem. Lett. 4 (7), 1104−1108 (2013). 407. X. H. Wang and J. M. Bowman, Zero-point energy is needed in molecular dynamics calculations to access the saddle point for H + HCN → H2CN* and cis/transHCNH* on a new potential energy surface, J. Chem. Theory Comput. 9 (2), 901−908 (2013). 408. J. S. Mancini and J. M. Bowman, Communication: A new ab initio potential energy surface for HCl−H2O, diffusion Monte Carlo calculations of D0 and a delocalized zeropoint wave function, J. Chem. Phys. 138 (12), 121104 (2013). 409. Y. C. Han and J. M. Bowman, Reactant zero-point energy is needed to access the saddle point in molecular dynamics calculations of the association reaction H + C2D2 → C2D2H*, Chem. Phys. Lett. 556, 39−43 (2013). 410. B. N. Fu, J. M. Bowman, H. Y. Xiao, S. Maeda and K. Morokuma, Quasiclassical trajectory studies of the photodissociation dynamics of NO3 from the D0 and D1 potential energy surfaces, J. Chem. Theory Comput. 9 (2), 893−900 (2013). 411. L. C. Ch’ng, A. K. Samanta, Y. Wang, J. M. Bowman, and H. Reisler, Experimental and theoretical investigations of the dissociation energy (D0) and dynamics of the water trimer, (H2O)3, J. Phys. Chem. A, ASAP (2013). 412. J. E. Mann, Z. Xie, J. D. Savee, J. M. Bowman, and R. E. Continetti, Vibrational excitation and product branching ratios in dissociation of the isotopologs of H3O: experiment and theory, J. Phys. Chem. A, ASAP (2013). 413. X. Huang, R. C. Fortenberry, Y. Wang, J. S. Francisco, T. D. Crawford, J. M. Bowman, and T. J. Lee, Dipole surface and infrared intensities for the cis- and trans-HOCO and DOCO radicals, J. Phys. Chem. A, ASAP (2013). 414. B. Yang, P. C. Stancil, N. Balakrishnan, R. C. Forrey, and J. M. Bowman, Quantum calculation of inelastic CO collisions with H. I. rotational quenching of low-lying rotational levels, Astrophys. J. 769, (2013). 415. Y. Wang, S. Carter, and J. M. Bowman, Variational calculations of vibrational energies and IR spectra of trans- and cis-HOCO using new ab initio potential energy

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and dipole moment surfaces, J. Phys. Chem. A, ASAP (2013). G. Czakó, R. Liu, M. Yang, J. M. Bowman, and H. Guo, Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OX(v) + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface, J. Phys. Chem. A 117, 6409−6420 (2013). B. Fu, E. Kamarchik, J. M. Bowman, A Gaussian binning (1GB) analysis of vibrational state distributions in highly excited H2O from reactive quenching of OH* by H2, J. Chem. Phys. B. Fu, D. H. Zhang, and J. M. Bowman, Quasiclassical trajectory studies of 18O(3P) + NO2 isotope exchange and reaction to O2 + NO on D0 and D1 potentials, J. Chem. Phys. 139, 024303 (2013). S. G. Kukolich, M. Sun, Y. Wang, S. Carey, E. Mitchell, and J. M. Bowman, Calculations and measurements of the deuterium tunneling frequency in the propiolic acidformic acid dimer and description of a newly constructed Fourier transform microwave spectrometer, J. Chem. Phys., submitted. R. Prosmiti, P. Barragan, R. Perez de Tudela, C. Qu, J. M. Bowman, Quantum effects on vibrational ground state and structural properties of H7+/ D7+ clusters, J. Chem. Phys. 139, 024308 (2013).


List of Publications of Joel M. Bowman - ACS Publications

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