Publications of Kenneth D. Jordan - ACS Publications

Special Issue Preface pubs.acs.org/JPCA

Publications of Kenneth D. Jordan 18. K. D. Jordan, J. A. Michejda, and P. D. Burrow, “Electron Transmission Studies of the Negative Ion States of Substituted Benzenes in the Gas phase,” J. Am. Chem. Soc., 98, 7189−7191 (1976). 19. K. D. Jordan, “Correlation between Molecular Electron Affinities and Dipole Moments,” J. Chem. Phys., 65, 1214−1215 (1976). 20. K. D. Jordan and J. Simons, “Theoretical Studies of Molecular Ions: Be2−,” J. Chem. Phys., 65, 1601−1602 (1976). 21. K. D. Jordan, J. A. Michejda, and P. D. Burrow, “A Study of the Negative Ion States of Selected Cyclodienes by Electron Transmission Spectroscopy,” Chem. Phys. Lett., 42, 227−231 (1976). 22. P. D. Burrow, J. A. Michejda, and K. D. Jordan, “Experimental Studies of the Negative Ion States of Styrene - A Test of the Pairing Theorem,” J. Am. Chem. Soc., 98, 6392−6393 (1976). 23. D. A. Dixon, J. L. Gole, and K. D. Jordan, “Ab Initio Study of the Electronic Structure of Li2−,” J. Chem. Phys., 66, 567−572 (1977). 24. K. D. Jordan, “Correlation between Molecular Electron Affinities and Dipole Moments II,” J. Chem. Phys., 66, 3305−3306 (1977). 25. K. D. Jordan and J. Wendoloski, “On the Existence of Negative Ion States of Nonionic Polar Molecules,” Chem. Phys., 21, 145−154 (1977). 26. K. D. Jordan and J. Simons, “Electronic Structure of Small Metal Clusters I: Anions of Be2, Be3, and Be4,” J. Chem. Phys., 67, 4027−4037 (1977). 27. K. D. Jordan and J. Wendoloski, “Studies of the Negative Ion States of Polar Molecules: LiH−, NaH−, and NaCl−,” Mol. Phys., 35, 223−240 (1978). 28. K. D. Jordan and R. Seeger, “Ab Initio Study of the Ground State Anions of LiF, NaF, BeO, and MgO,” Chem. Phys. Lett., 54, 320−326 (1978). 29. K. D. Jordan and P. D. Burrow, “Studies of the Temporary Anion States of Unsaturated Hydrocarbons by Electron Transmission Spectroscopy,” Acc. Chem. Res., 11, 341−348 (1978). 30. R. Shepard, K. D. Jordan, and J. Simons, “Electronic Structure of Small Metal Clusters II: Anions of Li2, LiNa, and Na2,” J. Chem. Phys., 69, 1788−1789 (1978). 31. H. A. Kurtz and K. D. Jordan, “Ab Initio Calculation of the Positron Affinity of LiH,” J. Phys. B, 11, L479−482 (1978). 32. H. A. Kurtz and K. D. Jordan, “Theoretical Study of [F−; e+] and [CN−; e+],” Int. J. Quantum Chem., 14, 747−754 (1978). 33. B. A. B. Seiders, W. L. Luken, and K. D. Jordan, “Binding of an Electron to a Molecular Dipole: BeF2−,” Int. J. Quantum Chem., 14, 741−746 (1978).

1. K. D. Jordan and R. Silbey, “Comments on the Use of UHF Theory in Orbital Energy Crossing,” Chem. Phys. Lett., 18, 27−30 (1973). 2. K. D. Jordan, “Use of UHF Wave functions in RPA Calculations,” Int. J. Quantum Chem. Symp., 7, 491−505 (1973). 3. K. D. Jordan, J. L. Kinsey, and R. Silbey, “Use of Padé Approximants in the Construction of Diabatic Potential Energy Curves for Ionic Molecules,” J. Chem. Phys., 61, 911−917 (1974). 4. J. Dancz and K. D. Jordan, “Multiple Projections of Unrestricted Hartree−Fock Solutions in Acetylene,” J. Chem. Phys., 61, 2977−2978 (1974). 5. K. D. Jordan, “Continued Fraction Representations of the Dipole Moment Function and the Electronic Transition Moment Function of Diatomic Molecules,” Chem. Phys. Lett., 33, 340−343 (1975). 6. K. D. Jordan, “Padé Approximants: An Alternative Analytic Representation of the Potential Curves of Diatomic Molecules,” J. Mol. Spectrosc., 56, 329−331 (1975). 7. K. D. Jordan, “Construction of Potential Energy Curves in Avoided Crossing Situations,” Chem. Phys., 9, 199− 204 (1975). 8. A. Gelb, K. D. Jordan, and R. Silbey, “The Electronic Structure of Small Clusters of Sodium,” Chem. Phys., 9, 175−182 (1975). 9. K. D. Jordan, “Inclusion of Doubly Excited Configurations in Electron Propagators,” Chem. Phys. Lett., 36, 264−270 (1975). 10. K. M. Griffing, J. Kenney, J. Simons, and K. D. Jordan, “Theoretical Predictions of Stable Negative Ions: HF−, LiH−, NaH−,” J. Chem. Phys., 63, 4073−4075 (1975). 11. K. D. Jordan, “Applications of Analytic Continuation in the Construction of Potential Energy Curves,” Int. J. Quantum Chem. Symp., 9, 325−336 (1975). 12. P. D. Burrow and K. D. Jordan, “On the Electron Affinities of Ethylene and 1,3-Butadiene,” Chem. Phys. Lett., 36, 594−598 (1975). 13. T. T. Chen, J. Simons, and K. D. Jordan, “Equation-ofMotion Theory of Electron Affinities and Ionization Potentials,” Chem. Phys., 14, 145−158 (1976). 14. K. D. Jordan and W. Luken, “Theoretical Study of the Binding of an Electron to a Molecular Dipole: LiCl−,” J. Chem. Phys., 64, 2760−2766 (1976). 15. K. D. Jordan, J. A. Michejda, and P. D. Burrow, “The Relative Stability of Alkyl Substituted Benzene Anions in the Gas Phase,” J. Am. Chem. Soc., 98, 1295−1296 (1976). 16. K. D. Jordan, K. M. Griffing, J. Kenney, E. L. Andersen, and J. Simons, “Theoretical Study of Stable Negative Ions of Polar Molecules: NaH−, LiH−, LiF−, and BeO−,” J. Chem. Phys., 64, 4730−4740 (1976). 17. K. D. Jordan, “On the Structure of the LiH Dimer and Its Negative Ion,” Chem. Phys. Lett., 40, 441−446 (1976). © 2014 Kenneth D. Jordan

Special Issue: Kenneth D. Jordan Festschrift Published: September 4, 2014 7175

dx.doi.org/10.1021/jp5005852 | J. Phys. Chem. A 2014, 118, 7175−7185

The Journal of Physical Chemistry A

Special Issue Preface

34. K. D. Jordan, “Negative Ion States of Polar Molecules,” Acc. Chem. Res., 12, 36−42 (1979). 35. R. P. Blickensderfer and K. D. Jordan, “Theoretical Study of the Electronic Structure of LiOH− and Li2O−,” Chem. Phys., 41, 193−199 (1979). 36. K. D. Jordan, “Structure of Alkali Halides: Theoretical Methods,” in The Chemistry of Alkali Halides, Ed. P. Davidovits and D. L. McFadden, Academic Press, pp. 479−534 (1979). 37. B. A. B. Seiders, W. L. Luken, R. P. Blickensderfer, and K. D. Jordan, “Theoretical Study of the Anions of BeF2 and MgF2,” Chem. Phys., 39, 285−292 (1979). 38. A. R. Rossi and K. D. Jordan, “Comment on the Structure and Stability of (CO2)2−,” J. Chem. Phys., 70, 4422−4424 (1979). 39. K. D. Jordan and J. F. Liebman, “Binding of an Electron to a Molecular Quadrupole: (BeO)2−,” Chem. Phys. Lett., 62, 143−147 (1979). 40. K. D. Jordan and P. D. Burrow, “Comment on the Negative Ion States of Fluorobenzenes,” J. Chem. Phys., 71, 5384−5385 (1979). 41. H. A. Kurtz and K. D. Jordan, “A Comparison of the Positron Energy Levels of [F−;e+] and [CN−;e+] with the Rydberg Levels of Na and NO,” J. Phys. B, 12, L473−477 (1979). 42. N. S. Chiu, P. D. Burrow, and K. D. Jordan, “Temporary Anions of the Fluoroethylenes,” Chem. Phys. Lett., 68, 121−126 (1979). 43. K. D. Jordan and P. D. Burrow, “On the Relationship between the Gas Phase, Condensed Phase, and Theoretical Spectra of Alternant Hydrocarbon Anions,” Chem. Phys., 45, 171−182 (1980). 44. H. A. Kurtz and K. D. Jordan, “Theoretical Studies of Positron Complexes with Atomic Anions,” J. Chem. Phys., 72, 493−503 (1980). 45. K. D. Jordan and J. Simons, “Comment on the Electronic Structure of Be4 and Mg4 and Their Anions,” J. Chem. Phys., 72, 2889−2890 (1980). 46. R. N. Compton, Y. Yoshioka, and K. D. Jordan, “Comment on Semiempirical Calculations of π Electron Affinities,” Theor. Chim. Acta., 54, 259−260 (1980). 47. H. A. Kurtz and K. D. Jordan, “Comment on the Electronic Structure of HAlOH and Al·OH2,” J. Am. Chem. Soc., 102, 1177−1178 (1980). 48. Y. Yoshioka and K. D. Jordan, “Ab Initio Study of (NO2)2+ and (CO2)2−,” J. Am. Chem. Soc., 102, 2621− 2626 (1980). 49. K. D. Jordan, “Comment on Ab Initio Ground State Energy Surfaces for Anions of Polar Molecules,” Chem. Phys. Lett., 69, 611−613 (1980). 50. K. D. Jordan and P. D. Burrow, “Temporary Negative Ions of Methyl-Substituted Ethylenes,” J. Am. Chem. Soc., 102, 6882−6883 (1980). 51. Y. Yoshioka and K. D. Jordan, “Many-Body Perturbation Theoretical Studies of the Dipole Moments, Polarizabilities and Electron Affinities of LiF and BeO,” J. Chem. Phys., 73, 5899−5901 (1980). 52. K. D. Jordan and P. D. Burrow, “Resonant Electron Scattering and Anion States in Polyatomic Molecules,” ACS Symposium Series, 162, 1−10 (1981). 53. Y. Yoshioka and K. D. Jordan, “Polarizabilities, Dipole Moments and Electron Affinities of LiF and BeO,” Chem. Phys., 56, 303−320 (1981).

54. H. A. Kurtz and K. D. Jordan, “Theoretical Study of Positron−Molecule Complexes,” J. Chem. Phys., 75, 1876−1887 (1981). 55. Y. Yoshioka and K. D. Jordan, “Stabilities and Structures of LiCO2 and NaCO2 Complexes,” Chem. Phys. Lett., 84, 370−374 (1981). 56. H. A. Kurtz and K. D. Jordan, “Properties of the X1Σ+ State of BF,” Chem. Phys. Lett., 81, 104−109 (1981). 57. H. A. Kurtz and K. D. Jordan, “Theoretical Study of LowEnergy Electron and Positron Scattering on Be, Mg, and Ca,” J. Phys. B., 14, 4361−4376 (1981). 58. Y. Yoshioka, H. F. Schaefer III, and K. D. Jordan, “Theoretical Investigation of the Electron Affinity of CO2,” J. Chem. Phys., 75, 1040−1041 (1981). 59. R. A. Chiles, C. E. Dykstra, and K. D. Jordan, “Bonding in the Mg4 Cluster: An Example of Chemical Bonding Originating from Electron Correlation Effects,” J. Chem. Phys., 75, 1044−1046 (1981). 60. P. D. Burrow, A. Modelli, N. S. Chiu, and K. D. Jordan, “Temporary Σ and Π Anions of the Chloroethylenes and Chloro-fluoroethylenes,” Chem. Phys. Lett., 82, 270−276 (1981). 61. K. D. Jordan, “Recent Developments in Electron− Molecule Scattering,” Int. J. Quantum Chem. Symp., 15, 331−340 (1981). 62. K. D. Jordan and H. A. Kurtz, “Theory of Metal Atom− Water Interactions and Alkali Halide Dimers,” ACS Symposium Series, No. 179, Metal Bonding and Interactions in High Temperature Systems, pp. 379−393 (1982). 63. P. D. Burrow, A. J. Ashe, III, D. Bellville, and K. D. Jordan, “Temporary Anion States of Phosphabenzene, Arsabenzene, and Stibabenzene. Trends in the π and π* Orbital Energies,” J. Am. Chem. Soc., 104, 425−429 (1982). 64. M. Paddon-Row, N. G. Rondan, K. N. Houk, and K. D. Jordan, “Geometries of the Anions of Ethylene, Fluoroethylene, 1,1-Difluoroethylene, and Tetrafluoroethylene,” J. Am. Chem. Soc., 104, 1143−1145 (1982). 65. P. D. Burrow, A. Modelli, N. S. Chiu, and K. D. Jordan, “Temporary Negative Ions in the Chloromethanes, CHCl2F, and CCl2F2: Characterization of the σ* Orbitals,” J. Chem. Phys., 77, 2699−2700 (1982). 66. S. Sakai and K. D. Jordan, “Ab Initio Study of the Structure and Vibrational Frequencies of the Grignard Reagent CH3MgCl,” J. Am. Chem. Soc., 104, 4019−4021 (1982). 67. P. D. Burrow and K. D. Jordan, “Electron Transmission Spectroscopy of 1,3,5-Hexatriene: Isomeric Differences in π* Orbital Energies,” J. Am. Chem. Soc., 104, 5247− 5248 (1982). 68. R. P. Blickensderfer and K. D. Jordan, N. Adams and W. H. Breckenridge, “Complexes of Be(2s2p 3P, 1P) and Mg(3s3p 3P, 1P) with H2: Implications for the Mg(1P) + H2 → MgH(X2Σ) + H(12S) Reaction,” J. Phys. Chem., 86, 1930−1932 (1982). 69. K. D. Jordan and J. Simons, “On the Lowest Sigma and Pi Anion States of Be2 and Be3,” J. Chem. Phys., 77, 5250−5252 (1982). 70. L. Ng, K. D. Jordan, A. Krebs, and W. Ruger, “Electron Transmission Study of the Splitting of the π* MO’s of Angle-Strained Cyclic Acetylenes: Implications for the 7176



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Electrophilicity of Alkynes,” J. Am. Chem. Soc., 104, 7414−7416 (1982). V. Balaji, K. D. Jordan, P. D. Burrow, M. N. Paddon-Row and H. K. Patney, “Experimental Observation of Large Interactions of π* Orbitals through Four Bonds,” J. Am. Chem. Soc., 104, 6849−6851 (1982). K. K. Sunil, J. Lin, K. D. Jordan, H. R. Siddiqui, P. E. Siska, and R. Shepard, “Theoretical Study of the a3Σu+, A1Σu+, c3Σg+, and C1Σg+ Potential Energy Curves of He2 and of He*(21S, 23S) + He Differential Scattering,” J. Chem. Phys., 78, 6190−6202 (1983). K. N. Houk, N. G. Rondan, M. N. Paddon-Row, C. W. Jefford, P. T. Huy, P. D. Burrow, and K. D. Jordan, “Ionization Potentials, Electron Affinities, and Molecular Orbitals of 2-Substituted Norbornadienes. Theory of 1,2 and Homo-1,4 Carbene Cycloaddition Selectivities,” J. Am. Chem. Soc., 105, 5563−4471 (1983). R. P. Blickensderfer, K. K. Sunil, and K. D. Jordan, “On the Attractive Nature of the Ar*(3P) + H2 Interactions and the Ar(3P0,2) + H2 → Ar(1S) + H2 → Ar(1S) + H + H Reaction,” J. Phys. Chem., 87, 1488−1490 (1983). S. Sakai and K. D. Jordan, “Comment on the B(2P) + H2O → BO(X2Σ, A2Π) + H2(X1Σg+) Reactions,” J. Phys. Chem., 87, 2293−2295 (1983). L. Ng, V. Balaji, and K. D. Jordan, “Measurement of the Vertical Electron Affinities of Cyanogen and 2,4Hexadiyne,” Chem. Phys. Lett., 101, 171−176 (1983). N. L. Allinger, T. W. Collette, L. A. Carreira, H. D. Davis, V. Balaji, and K. D. Jordan, “On the Conformation of 1,4Cyclohexanedione,” Spectroscopy, 2, 366−380 (1983). K. D. Jordan, “Theoretical Investigation of Lithium and Sodium Complexes with CO2,” J. Phys. Chem., 88, 2459− 2465 (1984). K. K. Sunil and K. D. Jordan, “Theoretical Study of the X2Σu+ and A2Σg+ States of Li2− and Na2−,” Chem. Phys. Lett., 104, 343−347 (1984). K. K. Sunil, A. Orendt, K. D. Jordan, and D. Defreese, “Theoretical Study of the Vertical Electron Affinity and Ionization Potentials of C3,” Chem. Phys., 89, 245−256 (1984). K. D. Jordan and P. D. Burrow, “Temporary Negative Ion States of Hydrocarbons and Their Derivatives,” ACS Symposium Series, 263, 165−182 (1984). K. K. Sunil, K. D. Jordan, and R. Shepard, “Application of the MCSCF Method to the π→π* Excited States of Ethylene,” Chem. Phys., 88, 55−64 (1984). A. R. Gregory, K. K. Sunil, and K. D. Jordan, “Theoretical Study of the 12A“(X2Π) State of N2O+: Implications for Isotopic Scrambling,” Chem. Phys. Lett., 108, 439−442 (1984). K. K. Sunil, K. D. Jordan, and K. Raghavachari, “On the Importance of f Functions and 3d Electron Correlation Effects in the Bonding in Cu2,” J. Phys. Chem., 89, 457− 459 (1985). K. K. Sunil and K. D. Jordan, “Theoretical Investigation of the Low-Lying Electronic States of Cu, Zn and Their Ions,” J. Chem. Phys., 82, 873−880 (1985). K. D. Jordan, “Theoretical Studies of the Reactions of Atoms with Small Molecules,” in Gas Phase Chemiluminescence and Chemi-ionization, Ed. A. Fontijn, Elsevier Science Publishers, p. 239 (1985). K. N. Houk, L. T. Scott, N. G. Rondan, D. C. Spellmeyer, G. Reinhardt, J. L. Hyun, G. J. DeCicco, R. Weiss, M. H.

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M. Chen, L. S. Bass, J. Clary, F. S. Jorgensen, T. A. Eaton, V. Sarkozi, C. M. Petit, L. Ng, and K. D. Jordan, “Pericyclynes: “Exploded Cycloalkanes” with Unusual Orbital Interactions and Conformational Properties. MM2 and STO-3G Calculations, X-ray Crystal Structures, Photoelectron Spectra and Electron Transmission Spectra,” J. Am. Chem. Soc., 107, 6556−6562 (1985). V. Balaji and K. D. Jordan, “Electron Transmission Spectroscopy of Triptycene: An Investigation of the Intramolecular Orbital Interactions,” Chem. Phys. Lett., 119, 294−297 (1985). K. Raghavachari, K. K. Sunil, and K. D. Jordan, “Theoretical Study of the Bonding in Cu2 and CuH,” J. Chem. Phys., 83, 4633−4640 (1985). P. D. Burrow, A. Modelli, M. Guerra, and K. D. Jordan, “Electron Transmission Spectroscopy of Dibenzenechromium: Characterization of the Unfilled Molecular Orbitals and Evidence for d→d Transitions,” Chem. Phys. Lett., 118, 328−333 (1985). V. Balaji, K. D. Jordan, R. Gleiter, G. Jähne, and G. Müller, “Through-Bond Interactions in Non-Conjugated Dienes and Diones,” J. Am. Chem. Soc., 107, 7321−7323 (1985). H. Morrison, T. V. Singh, L. de Cardenas, D. Severance, K. D. Jordan, and W. Schaefer, “(π* + σ*) Molecular Orbital Mixing in β-Chloroketones and β-Chloroolefins,” J. Am. Chem. Soc., 108, 3862−3863 (1986). A. Khan and K. D. Jordan, “Theoretical Potential Energy Curves and Spectroscopic Properties of the X2Σu+ and A2Σg+ States of He2+,” Chem. Phys. Lett., 128, 368−371 (1986). K. K. Sunil and K. D. Jordan, “On the Size of the 4s Orbital of the Cu Atom,” Chem. Phys. Lett., 128, 363− 367 (1986). S. Sakai and K. D. Jordan, “Structures and Vibrational Frequencies of HBeOH, HBOH, HCOH, HMgOH, HAlOH, and HSiOH,” Chem. Phys. Lett., 130, 103−110 (1986). P. D. Burrow, A. Modelli, and K. D. Jordan, “Electron Transmission Spectroscopy of the Chlorobenzenes,” Chem. Phys. Lett., 132, 441−447 (1986). P. D. Burrow, J. A. Michejda, and K. D. Jordan, “Electron Transmission Study of the Temporary Negative Ion States of Selected Benzenoid and Conjugated Aromatic Hydrocarbons,” J. Chem. Phys., 86, 9−24 (1987). M. V. Rama Krishna and K. D. Jordan, “An Extended Valence MCSCF Procedure and Its Application to the Determination of the Dissociation Energies of C2, N2, O2, and F2,” Chem. Phys., 115, 405−421 (1987). M. V. Rama Krishna and K. D. Jordan, “Theoretical Study of the Energetics of the O3(X1A1)→O2(X3Σg−) + O(3P) Dissociation Process,” Chem. Phys., 115, 423−432 (1987). V. Balaji, L. Ng, H. K. Patney, K. D. Jordan, and M. N. Paddon-Row, “A Study of Long-Range π*,π* Interactions in Rigid Molecules Using Electron Transmission Spectroscopy,” J. Am. Chem. Soc., 109, 6957−6969 (1987). K. D. Jordan and P. D. Burrow, “Temporary Anion States of Polyatomic Hydrocarbons,” Chem. Rev., 87, 557−588 (1987). V. Balaji, K. K. Sunil, and K. D. Jordan, “Theoretical Investigation of the Structure and Stability of AlCO and dx.doi.org/10.1021/jp5005852 | J. Phys. Chem. A 2014, 118, 7175−7185


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Al(CO)2 and their Cations,” Chem. Phys. Lett., 136, 309− 312 (1987). J. Simons and K. D. Jordan, “Ab Initio Electronic Structure of Anions,” Chem. Rev., 87, 535−556 (1987). S. Fleischman and K. D. Jordan, “Structures and Stabilities of the (CO2)2− Ions,” J. Phys. Chem., 91, 1300−1302 (1987). J. S.-Y. Chao and K. D. Jordan, “Use of the Xα Method for the Characterization of Temporary Negative Ions,” J. Phys. Chem., 91, 5578−5582 (1987). K. K. Sunil and K. D. Jordan, “Negative Ion Formation in Alkali Halide Clusters,” J. Phys. Chem., 91, 1710−1711 (1987). R. F. Sperlein, M. F. Golde, and K. D. Jordan, “Ab Initio Studies of Electronic Energy Transfer in the Quenching of CO*(a3π) by H2,” Chem. Phys. Lett., 142, 359−365 (1987). V. Balaji and K. D. Jordan, “Interactions of Be and Mg Atoms with Ethylene and Acetylene,” J. Phys. Chem., 92, 3101−3105 (1988). M. N. Paddon-Row and K. D. Jordan, “Ab Initio MO Study of 7-Silanorbornadiene and 7,7-Dimethyl-7silanorbornadiene; Examples of Norbornadienes in Which the π Orbitals Interact Principally ThroughBond Rather Than Through-Space,” J. Chem. Soc., Chem. Commun., 1988, 1508−1510. K. K. Sunil and K. D. Jordan, “Theoretical Study of the Structure and Stability of the Low-Lying Electronic States of (NaCl)2+,” Chem. Phys. Lett., 143, 366−370 (1988). K. K. Sunil and K. D. Jordan, “Determination of the Relative Energies and Spectroscopic Constants of the Low-Lying States of Al2, Al2+, and Al2−,” J. Phys. Chem., 92, 2774−2781 (1988). Y. Choi, K. D. Jordan, Y. H. Paik, W. Chang, and P. Dowd, “Ab Initio Calculations of the Geometries and IR Spectra of Two Derivatives of Tetramethyleneethane,” J. Am. Chem. Soc., 110, 7575−7576 (1988). K. K. Sunil and K. D. Jordan, “Theoretical Study of the Dipole Moment, Polarizability and the Derivatives of these Properties of the CO Molecule,” Chem. Phys. Lett., 145, 377−381 (1988). S. Sakai, M. S. Gordon, and K. D. Jordan, “Potential Energy Surfaces for the Reaction Si + H2O,” J. Phys. Chem., 92, 7053−7057 (1988). A. M. Ahern, R. L. Garrell, and K. D. Jordan. “Theoretical Investigation of the Normal Mode Vibrational Frequencies and Intensities of Ethylene,” J. Phys. Chem., 92, 6228−6232 (1988). I. Ishii, R. McLaren, A. P. Hitchcock, K. D. Jordan, Y. Choi, and M. B. Robin, “The σ* Molecular Orbitals of Perfluoroalkanes as Studied by Inner-Shell Electron Loss and Electron Transmission Spectroscopies,” Can. J. Chem., 66, 2105−2121 (1988). M. N. Paddon-Row and K. D. Jordan, “Through-Bond and Through-Space Interactions in Unsaturated Hydrocarbons: Implications for Chemical Reactivity and LongRange Electron Transfer,” in Molecular Structure and Energetics: Modern Models of Bonding and Delocalization, Ed. J. F. Liebman and A. Greenberg, Wiley-VCH (1988). Y. Choi and K. D. Jordan, “Electron Transmission Spectra of Carbonyl Fluoride: Determination of the

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Vertical Electron Affinity,” Chem. Phys. Lett., 156, 450− 454 (1989). B. D. Maxwell, J. J. Nash, H. A. Morrison, M. F. Falcetta, and K. D. Jordan, “Photochemical Activation of Distal Functional Groups in Polyfunctional Molecules. Activation of a Carbon−Chlorine Bond by the Trimethylsilyl Enol Ether Chromophore via (π* + σ*) LUMO Mixing,” J. Am. Chem. Soc., 111, 7914−7924 (1989). K. K. Sunil and K. D. Jordan, “Theoretical Study of the NaClNaCl− → ClNaNaCl− Interconversion,” Chem. Phys. Lett., 164, 509−513 (1989). M. F. Falcetta, K. D. Jordan, J. E. McMurry, and M. N. Paddon-Row, “Through-Bond and Through-Space Interactions in Cyclic Polyenes,” J. Am. Chem. Soc., 112, 579− 586 (1990). M. N. Paddon-Row, S. S. Wong, and K. D. Jordan, “Ab Initio SCF MO and Natural Bond Orbital (NBO) Studies of 7-Silanorbornadiene and 7,7-Dimethyl-7-sila-norbornadiene. Two Molecules Possessing an Inverted Sequence of Orbitals,” J. Am. Chem. Soc., 112, 1710− 1722 (1990). M. N. Paddon-Row, S. S. Wong, and K. D. Jordan “An Ab Initio SCF MO Study of the Electronic Structure of 7Germanonorbornadiene and 7-Stannanorbornadiene: Two Molecules Predicted to Have an Inverted Sequence of π Levels,” J. Chem. Soc., Perkin Trans., 2, 417−423 (1990). M. N. Paddon-Row, S. S. Wong, and K. D. Jordan, “A Cautionary Comment on the Use of Localized Molecular Orbitals for the Quantitative Analysis of Through-Space and Through-Bond Orbital Interactions,” J. Chem. Soc., Perkin Trans., 2, 425−430 (1990). K. K. Sunil, J. H. Yates, and K. D. Jordan, “Theoretical Study of the Isomerization of Cyanogen,” J. Chem. Phys. Lett., 171, 185−190 (1990). J. S.-Y Chao, M. F. Falcetta, and K. D. Jordan, “Application of the Stabilization Method to the N2−(X2Πg) and Mg−(12P) Temporary Anion States,” J. Chem. Phys., 93, 1125−1135 (1990). J. R. Johnson, K. D. Jordan, D. F. Plusquellic, and D. W. Pratt, “High Resolution S1←S0 Fluorescence Excitation Spectra of the 1- and 2-Hydroxynaphthalenes. Distinguishing the cis and trans Rotamers,” J. Chem. Phys., 93, 2258−2273 (1990). M. F. Falcetta and K. D. Jordan, “Assignments of the Temporary Anion States of the Chloromethanes,” J. Phys. Chem., 94, 5666−5669 (1990). M. F. Falcetta and K. D. Jordan, “Electron Energy Loss Study of Vibrational and Electronic Excitation Processes in Butadiene: The Role of Core-excited Anion States,” J. Am. Chem. Soc., 113, 7455−7461 (1991). M. F. Falcetta and K. D. Jordan, “Assignment of the π* Anion States of 1,4-Cyclohexadiene,” J. Am. Chem. Soc., 113, 2903−2909 (1991). P. Nachtigall, K. D. Jordan, and K. Janda, “Calculation of the Si−H Bond Energies for the Monohydride Phase of Si(100),” J. Chem. Phys., 95, 8652−8654 (1991). C. J. Tsai and K. D. Jordan, “Monte Carlo Simulation of (H2O)8: Evidence for a Low-Energy S4 Structure and Characterization of the ‘Solid’ ↔ ‘Liquid’ Transition,” J. Chem. Phys., 95, 3850−3853 (1991). P. Nachtigall and K. D. Jordan “Theoretical Study of the Low-lying Triplet and Singlet States of Diradicals. I. dx.doi.org/10.1021/jp5005852 | J. Phys. Chem. A 2014, 118, 7175−7185


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Tetramethyleethane,” J. Am. Chem. Soc., 114, 4743−4747 (1992). K. D. Jordan and M. N. Paddon-Row, “Long-Range Interactions in a Series of Rigid Nonconjugated Dienes. I. Distance Dependence of the π+,π− and π+*,π−* Splittings Determined by Ab Initio Calculations,” J. Phys. Chem., 96, 1188−1196 (1992). P. Nachtigall, P. Dowd, and K. D. Jordan “Theoretical Study of the Low-lying Triplet and Singlet States of Diradicals. II. Cyclopentadienyltrimethylenemethane,” J. Am. Chem. Soc., 114, 4747−4752 (1992). K. D. Jordan and M. N. Paddon-Row, “Analysis of the Interactions Responsible for Long-Range Through-bond Modulated Electronic Coupling between Remote Chromophores Attached to Rigid Polynorbornyl Bridges,” Chem. Rev., 92, 395−410 (1992). K. K. Sunil, P. M. Bolkovac, and K. D. Jordan “Cooperative Effects in Ligand Binding to Metal Atoms: The Bonding in M(CO)2, M = Be, Al and Ga, and in Be2(CO)4 and Be(C2H4)(CO)n, n = 0−2,” in Metal Atom Reactions, Ed. A. Fontijn, Elsevier Science Publishers, North Holland, pp. 215−226 (1992). P. D. Burrow, A. E. Howard, A. R. Johnston, and K. D. Jordan, “Temporary Anion States of HCN, CH3CN, CH2(CN)2, selected Cyanoethylenes, Benzonitrile, and TCNQ,” J. Phys. Chem., 96, 7570−7578 (1992). J. J. Nash, P. Dowd, and K. D. Jordan, “Theoretical Study of the Low-Lying Triplet and Singlet States of Diradicals: Prediction of Ground State Multiplicities in Rigid Analogues of Tetramethyleneethane,” J. Am. Chem. Soc., 114, 10071−10072 (1992). P. Nachtigall and K. D. Jordan “Theoretical Study of the Low-lying Triplet and Singlet Species of Tetramethyleneethane: Prediction of a Triplet below Singlet State Order at the Triplet Equilibrium Geometry,” J. Am. Chem. Soc., 115, 270−271 (1993). M. N. Paddon-Row, M. J. Shephard, and K. D. Jordan, “A Simple Procedure for Investigating the Influence of a Chromophore’s Orbital Energies on Electronic Coupling through Saturated Hydrocarbon Bridges,” J. Am. Chem. Soc., 115, 3312−3313 (1993). M. N. Paddon-Row and K. D. Jordan, “Analysis of the Distance Dependence and Magnitude of the π+,π− and π+*,π−* Splittings in a Series of Diethynyl-[n]-Staffanes: An ab initio Molecular Orbital Study,” J. Am. Chem. Soc., 115, 2952−2960 (1993). M. N. Paddon-Row, M. J. Shephard, and K. D. Jordan, “Predicted Weak Distance Dependence of ThroughBond Mediated Electronic Coupling in n-Alkane Bridges. An ab initio Molecular Orbital Study,” J. Phys. Chem., 97, 1743−1745 (1993). C. J. Tsai and K. D. Jordan, “Theoretical Study of Small Water Clusters: Low-Energy Fused Cubic Structures for (H2O)n, n = 8, 12, 16, and 20,” J. Phys. Chem., 97, 5208− 5210 (1993). J. J. Nash, D. V. Carlson, K. D. Jordan, A. E. Kasper, D. E. Love, and H. Morrison, “Photoactivation through (π* + σ*) LUMO Mixing. Synthesis and Excited-State Studies of 7-Chloro-2-trimethylsiloxynorbornene and 9-Chloro2-methoxyexotricyclo [5.2.1.82,6] dec-3-ene,” J. Am. Chem. Soc., 115, 8969−8979 (1993).

146. M. J. Shephard, M. N. Paddon-Row, and K. D. Jordan, “Electronic Coupling through Saturated Hydrocarbon Bridges,” Chem. Phys., 176, 289−304 (1993). 147. P. Nachtigall, K. D. Jordan, and C. Sosa, “Ab Initio Calculation of the Energy of Recombinative Hydrogen Desorption from the Monohydride Phase of Si(100)“, J. Phys. Chem., 97, 11666−11672 (1993). 148. C. J. Tsai and K. D. Jordan, “Theoretical Study of the (H2O)6 Cluster,” Chem. Phys. Lett., 213, 181−188 (1993). 149. C. J. Tsai and K. D. Jordan, “Use of the Histogram and Jump Walking Methods for Overcoming Slow Barrier Crossing Behavior in Monte Carlo Simulations: Applications to the Phase Transitions in the (Ar)13 and (H2O)8 Clusters,” J. Chem. Phys., 99, 6957−6970 (1993). 150. D. M. Pearl, P. D. Burrow, J. J. Nash, H. Morrison, and K. D. Jordan, “Dissociative Attachment as a Probe of Intramolecular Electron Transfer,” J. Am. Chem. Soc., 115, 9876−9877 (1993). 151. C. J. Tsai and K. D. Jordan, “Use of an Eigenmode Method to Locate the Stationary Points on the Potential Energy Surfaces of Selected Argon and Water Clusters,” J. Phys. Chem., 97, 11227−11237 (1993). 152. C. Sosa, C. Lee, P. Nachtigall, and K. D. Jordan, “Density Functional Calculation of the Silicon−Hydrogen Dissociation Energies on the Si(100) Surface,” Mater. Res. Soc. Symp. Proc., 135, 273−277 (1993). 153. K. Kim and K. D. Jordan, “Theoretical Calculation of the OH Rotational Barrier in Phenol,” Chem. Phys. Lett., 218, 261−269 (1994). 154. M. J. Shephard, M. N. Paddon-Row, and K. D. Jordan, “Why Is a Simple n-Alkyl Bridge More Efficient than a Polynorbornyl Bridge at Mediating Through-Bond Coupling?” J. Am. Chem. Soc., 116, 5328−5333 (1994). 155. K. Kim, K. D. Jordan, and M. N. Paddon-Row, “LongRange Interactions in a Series of Rigid Nonconjugated Dienes. 2. Role of Electron Correlation in Determining the Distance Dependence of the π+,π− and π+*,π−* Splittings,” J. Phys. Chem., 98, 11053−11059 (1994). 156. P. Nachtigall and K. D. Jordan, “Comment on ‘Temperature Programmed Desorption of Molecular Hydrogen from a Si(100)-2 × 1 Surface’. Theory and Experiment,” J. Chem. Phys., 101, 2648−2649 (1994). 157. K. Kim and K. D. Jordan, “Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer,” J. Phys. Chem., 98, 10089− 10094 (1994). 158. K. Kim, K. D. Jordan, and T. Zwier, “Structure of the (H2O)6 and Benzene-(H2O)6 Clusters,” J. Am. Chem. Soc., 116, 11568−11569 (1994). 159. P. Nachtigall, K. D. Jordan, and C. Sosa, “Theoretical Study of the Mechanism of Recombinative Hydrogen Desorption from the Monohydride phase of Si(100): The Role of Defect Migration,” J. Chem. Phys., 101, 8073−8081 (1994). 160. M. D. E. Forbes, S. R. Rubera, D. Nachtigallova, K. D. Jordan, and J. C. Barborak, “Site-Selective Photochemistry Caused by Stereoelectronic Effects in an Alternating 2-Norbornyl-CO Copolymer,” J. Am. Chem. Soc., 117, 3946−3951 (1995). 161. D. E. Love and K. D. Jordan, “Electron Impact Excitation of the Singlet and Triplet B1u (π → π*) States of 7179



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Ethylene near Threshold,” Chem. Phys. Lett., 235, 479− 483 (1995). J. J. Nash, T. S. Zwier, and K. D. Jordan, “Mode Selective Photoisomerization in 5-Hydroxytropolone: II. Theory,” J. Chem. Phys., 102, 5260−5270 (1995). A. P. Smith, H. Yan, J. K. Wiggs, H. Jónsson, L. R. Corrales, P. Nachtigall, and K. D. Jordan, “Si Adatom Binding and Diffusion on the Si(100) Surface: Comparison of Ab Initio, Semiempirical, and Empirical Potential Results,” J. Chem. Phys., 102, 1044−1056 (1995). A. J. Post, J. J. Nash, D. E. Love, K. D. Jordan, and H. Morrison, “Photochemical Activation of Distal Functional Groups in Polyfunctional Molecules. Photochemistry and Photophysics of the syn-7- and anti-7Chlorobenzonorbornenes,” J. Am. Chem. Soc., 117, 4930−4935 (1995). K. Kim and K. D. Jordan, “Theoretical Calculation of the OH Rotational Barrier in Hydroquinone,” Chem. Phys. Lett., 241, 39−44 (1995). P. Nachtigall and K. D. Jordan, “Barriers for Hydrogen Atom Diffusion on the Si(100)2 × 1 Surface,” J. Chem. Phys., 102, 8249−8254 (1995). D. M. Pearl, P. D. Burrow, J. J. Nash, H. Morrison, D. Nachtigallova, and K. D. Jordan, “Dissociative Attachment as a Probe of the Distance Dependence of Intramolecular Electron Transfer,” J. Phys. Chem., 99, 12379−12381 (1995). P. D. Burrow, G. A. Gallup, I. I. Frabrikant, and K. D. Jordan, “Dissociative Attachment Studies of Halogen Containing Molecules: Problems, Applications, and Challenges,” Aust. J. Phys., 49, 403−423 (1996). P. Nachtigall, K. D. Jordan, A. Smith, and H. Jónsson, “Investigation of the Reliability of Density Functional Methods: Reaction and Activation Energies for Si−Si Bond Cleavage and H2 Elimination from Silanes,” J. Chem. Phys., 104, 148−158 (1996). S. Y. Fredericks, K. D. Jordan, and T. S. Zwier, “Theoretical Characterization of the Structure and Vibrational Spectra of the Benzene−(H2O)n, n = 1−3, Clusters“, J. Phys. Chem., 100, 7810−21 (1996). D. Nachtigallova, D. E. Love and K. D. Jordan, “Lowlying Electronically Excited States of CH3Cl: Comparison of Theory and Experiment,” J. Phys. Chem., 100, 5642−5648 (1996). D. E. Love, D. Nachtigallova, K. D. Jordan, J. M. Lawson, and M. N. Paddon-Row, “Electronically Excited States of 1,4:5,8-Bismethano-1,4,4a,5,8,8a-hexahydro-naphthalene, a Non-Conjugated Diene: Comparison of Theory and Experiment,” J. Am. Chem. Soc., 118, 1235−1240 (1996). M. Gutowski, P. Skurski, A. I. Boldyrev, J. Simons, and K. D. Jordan, “The Contribution of Electron Correlation to the Stability of Dipole-Bound Anionic States,” Phys. Rev. A, 54, 1906−1909 (1996). R. K. Frost, F. Hagemeister, C. A. Arrington, T. S. Zwier, and K. D. Jordan, “Fluorescence-Dip Infrared Spectroscopy of Tropolone and Tropolone-OD,” J. Chem. Phys. 105, 2595−2604 (1996). R. K. Frost, F. Hagemeister, D. Schleppenbach, T. S. Zwier, and K. D. Jordan “Fluorescence-Dip Infrared Spectroscopy of the Tropolone−H2O complex,” J. Chem. Phys. 105, 2605−2617 (1996).

176. J. M. Pedulla, F. Vila, and K. D. Jordan, “Binding Energy of the Ring from of (H2O)6: Comparison of the Results of Conventional and Localized-Orbital MP2 Calculations,” J. Chem. Phys., 105, 11091−11099 (1996). 177. M. Gutowski, P. Skurski, K. D. Jordan, and J. Simons, “Energies of Dipole-Bound Anionic States,” Int. J. Quantum Chem., 64, 183−191 (1997). 178. S. Y. Fredericks and K. D. Jordan, “On the Possible Existence of a Charge-Separated (H3O+)4(OH−)4 Form of (H2O)8,” Mol. Phys., 92, 445−448 (1997). 179. S. Y. Fredericks, J. M. Pedulla, K. D. Jordan, and T. S. Zwier, “OH Stretch Spectra of (H2O)3 and Benzene− (H2O)3,” Theor. Chem. Acc., 96, 51−55 (1997). 180. Gruenloh, J. Carney, C. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D. Jordan, “The Infrared Spectroscopy of a Molecular Ice Cube: The S4 and D2d Conformers of the Water Octamer in Benzene-(Water)8,” Science, 276, 1678−1681 (1997). 181. Nachtigallova, K. D. Jordan, and M. N. Paddon-Row, “Long-Range Intramolecular Interactions: Implications for Electron Transfer,” in Modern Electronic Structure Theory and Applications in Organic Chemistry, Ed. E. R. Davidson, World Scientific, Singapore, pp. 257−286 (1997). 182. P. Diep, K. D. Jordan, J. K. Johnson, and E. J. Beckman, “CO2−Fluorocarbon and CO2−Hydrocarbon Interactions from First Principles Calculations,” J. Phys. Chem., 102, 2231−2236 (1998). 183. K. D. Jordan and M. N. Paddon-Row, “Electronic Coupling through Saturated Bridges: Applications of Localized Orbitals,” in Encyclopedia of Computational Chemistry, Ed., P.v.R. Schleyer, John Wiley, Vol. 2, pp. 826−835 (1998). 184. E. P. Clifford, P. G. Wenthold, W. C. Lineberger, G. B. Ellison, C. X. Wang, J. J. Grabowski, F. Vila, and K. D. Jordan, “Properties of Tetramethyleneethane (TME) as Revealed by Ion Chemistry and Ion Photoelectron Spectroscopy,” J. Chem. Soc., Perkin Trans 2, 1015− 1022 (1998). 185. M. Gutowski, K.D. Jordan, and P. Skurski, “Electronic Structure of Dipole-bound Anions,” J. Phys. Chem., 102, 2624−2633 (1998). 186. A. M. Sanov, W. C. Lineberger, and K. D. Jordan, “Electronic Structure of (OCS)2−,” J. Phys. Chem., 102, 2509−2511 (1998). 187. C. J. Gruenloh, J. R. Carney, F. G. Hagemeister, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, J. T. Wood, III, and K. D. Jordan, “Resonant Ion-Dip Infrared Spectroscopy of the S4 and D2d Water Octamers in Benzene− (Water)8 and (Benzene)2−(Water)8,” J. Chem. Phys., 109, 6601−6614 (1998). 188. P. Borowski, K. D. Jordan, J. Nichols, and P. Nachtigall, “Investigation of a Hybrid MCSCF-DFT Procedure,” Theor. Chem. Acc., 99, 135−140 (1998). 189. A. Sanov, S. Nandi, K. D. Jordan, and W. C. Lineberger, “Photochemistry of (OCS)n− Cluster Ions,” J. Chem. Phys., 109, 1264−1270 (1998). 190. J. M. Pedulla, K. Kim, and K. D. Jordan, “Theoretical Study of the n-Body Interaction Energies of the Ring, Cage and Prism Forms of (H2O)6,” Chem. Phys. Lett., 291, 78−84 (1998). 7180




207. R. A. Christie and K. D. Jordan, “Theoretical Study of H3O+(H2O)4,” J. Phys. Chem. A, 105, 7551−7558 (2001). 208. F. Wang and K. D. Jordan, “A Drude-Model Approach to Dispersion Interactions in Dipole-Bound Anions,” J. Chem. Phys., 114, 10717−10724 (2001). 209. F. Wang, D. Sorescu, and K. D. Jordan, “Calculation of the Voltage-Dependent STM Images for Acetylene on the Si(001) Surface,” J. Phys. Chem. B, 106, 1316−1321 (2002). 210. F. Vila and K. D. Jordan, “Theoretical Study of the Dipole-Bound Excited States of I−·(H2O)4,” J. Phys. Chem. A, 106, 1391−1397 (2002). 211. D. Alfonso and K. D. Jordan, “Rearrangement Pathways of the Water Trimer and Tetramer Anions,” J. Chem. Phys., 116, 3612−3616 (2002). 212. F. Wang and K. D. Jordan, “Application of a Drude Model to the Binding of Excess Electrons to Water Clusters,” J. Chem. Phys., 116, 6973−6981 (2002). 213. J. A. Steckel, K. D. Jordan, and Ph. Avouris, “Oxygen Atom Reactions with Circumtrindene and Related Molecules: Analogues for the Oxidation of Nanotube Caps,” J. Phys. Chem. A, 106, 2572−2579 (2002). 214. W. H. Robertson, K. Karapetian, P. Ayotte, K. D. Jordan, and M. A. Johnson, “Infrared Predissociation Spectroscopy of I−·(CH3OH)n, Cooperativity in Asymmetric Solvation,” J. Chem. Phys., 116, 4853−4857 (2002). 215. L. J. Munro, A. Tharrington, and K. D. Jordan, “Global Optimization and Finite Temperature Simulations of Atomic and Molecular Clusters,” Comput. Phys. Commun., 145, 1−23 (2002). 216. W. H. Robertson, M. A. Johnson, Y. M. Myshaken, and K. D. Jordan, “Isolating the Charge-Transfer Component of the Anionic H-bond via Spin Suppression of the IntraCluster Proton Transfer Reaction in the NO−−H2O Entrance Channel Complex,” J. Phys. Chem. A, 106, 10010−10014 (2002). 217. R. A. Christie and K. D. Jordan, “Finite Temperature Behavior of H+(H2O)6 and H+(H2O)8,” J. Phys. Chem. B, 106, 8376−8381 (2002). 218. G. M. Florio, T. S. Zwier, R. A. Christie, and K. D. Jordan, “Conformational Preferences of Jet-Cooled Melatonin: Probing trans- and cis-Amide Regions of the Potential Energy Surface,” J. Am. Chem. Soc., 124, 10236−10247 (2002). 219. E. A. Woronowicz, W. H. Robertson, G. H. Weddle, M. A. Johnson, Y. Myshakin and K. D. Jordan, “Infrared Spectroscopic Characterization of the Symmetrical Hydration Motif in the SO2−·H2O Complex,” J. Phys. Chem. A, 106, 7086−7089 (2002). 220. Y. Jung, Y. Akinasa, K. D. Jordan, and M. S. Gordon, “An Ab Initio Approach to the Structure of Two-, Three-, and Five-Dimer Silicon Clusters: An Approach to the Si(100) Surface,” Theor. Chem. Acc., 109, 268−273 (2003). 221. E. M. Myshakin, K. D. Jordan, W. H. Robertson, G. H. Weddle, and M. A. Johnson, “Dominant Structural Motifs of NO− (H2O)n Complexes: Infrared Spectroscopic and Ab Initio Studies,” J. Chem. Phys., 118, 4945− 4953 (2003). 222. F. Wang and K. D. Jordan, “Theory of Dipole-Bound Anions,” Annu. Rev. Phys. Chem., 54, 367−396 (2003). 223. G. M. Florio, T. S. Zwier, E. M. Myshakin, K. D. Jordan, and E. L. Sibert, III, “Theoretical Modeling of the OH

191. J. M. Pedulla and K. D. Jordan, “Melting Behavior of the (H2O)6 and (H2O)8 Clusters,” Chem. Phys., 239, 593 (1998). 192. P. Ayotte, G. H. Weddle, C. G. Bailey, M. A. Johnson, F. Vila, and K. D. Jordan, “Infrared Spectroscopy of Negatively Charged Water Clusters: Evidence for a Linear Network,” J. Chem. Phys., 110, 6268−6277 (1999). 193. M. F. Falcetta and K. D. Jordan, “Ab Initio Investigation of the Temporary Anion States of Silane and the Linear Silanes: (SinH2n+2), n = 1−5,” Chem. Phys. Lett., 300, 588−594 (1999). 194. W. B. Blanton, S. W Gordon-Wylie, K. D. Jordan, J. T. Wood, G. Clark, and T. J. Collins, “A Cube of Water: Synthesis and X-ray Structure of an (H2O)8 Clathrate Complex,” J. Am. Chem. Soc., 121, 3551−3552 (1999). 195. D. E. Love and K. D. Jordan, “Near Threshold Electronimpact Excitation of the Low-Lying Rydberg States of Ethylene,” J. Phys. Chem. A, 103, 5667−5670 (1999). 196. K. D. Jordan, “Perspectives on ‘Benzynes, Dehydroconjugated Molecules, and the Interaction of Orbitals Separated by a Number of Intervening Bonds’ by R. Hoffman, A. Imamura and W. J. Hehre,” Theor. Chem. Acc., 103, 286−288 (2000). 197. T.-C. Shen, J. A. Steckel, and K. D. Jordan, “ElectronStimulated Bond Rearrangements on the H/Si(100)-3 × 1 Surface,” Surf. Sci., 446, 211−2118 (2000). 198. C. J. Gruenloh, J. R. Carvey, F. C. Hagemeister, T. S. Zweir, J. T. Wood, III, and K. D. Jordan, “Resonant IonDip Infrared Spectroscopy of Benzene−(Water)9; Expanding the Cube,” J. Chem. Phys., 113, 2290−2303 (2000). 199. M. F. Falcetta, Y. Choi, and K. D. Jordan, “Ab Initio Investigation of the Temporary Anion States of C2F6,” J. Phys. Chem. A, 104, 9605−9612 (2000). 200. D. C. Sorescu and K. D. Jordan, “Theoretical Study of the Adsorption of Acetylene on the Si(001) Surface,” J. Phys. Chem. B, 104, 8259−8267 (2000). 201. D. Feller and K. D. Jordan, “Estimating the Strength of Water/Single-Layer Graphite Interaction,” J. Phys. Chem. A, 104, 9971−9975 (2000). 202. F. Vila, P. Borowski, and K. D. Jordan, “Theoretical Study of the Low-Lying Electronically Excited States of Diacetylene,” J. Phys. Chem. A, 104, 9009−9016 (2000). 203. J. M. Pedulla and K. D. Jordan, “Accurate Calculation of the Interaction Energies in Hydrogen-Bonded Complexes,” in Recent Theoretical and Experimental Advances in Hydrogen-Bonded Clusters, Ed. S. S. Xantheas, NATO ASI Series, Plenum Press, pp. 35−44 (2000). 204. D. C. Sorescu, K. D. Jordan, and Ph. Avouris, “Theoretical Study of Oxygen Adsorption on Graphite and the (8,0) Single-Walled Carbon Nanotube,” J. Phys. Chem. B, 105, 11227−11232 (2001). 205. L. J. Munro, J. K. Johnson, and K. D. Jordan, “An Interatomic Potential for Mercury,” J. Chem. Phys., 114, 5545−5551 (2001). 206. J. A. Steckel, T. Phong, K. D. Jordan, and P. Natchigall, “The Concerted Use of Slab and Cluster Models in an Ab Initio Study of Hydrogen Desorption from the Si(100) Surface,” J. Phys. Chem. B, 105, 4031−4038 (2001). 7181



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239. K. D. Jordan, “A Fresh Look at Electron Dynamics,” Science 306, 618−619 (2004). 240. B. C. Garrett, et al., “The Role of Water on ElectronInitiated Processes and Radical Chemistry: Issues and Scientific Advances,” Chem. Rev., 105, 355−389 (2005). 241. J. R. Clarkson, E. Baquero, V. A. Shubert, T. S. Zwier, E. M. Myshakin, and K. D. Jordan, “Laser-Driven Shuttling of a Water Molecule between H-Bonding Sites on a Solute,” Science, 307, 1443−1446 (2005). 242. H. Liu and K. D. Jordan, “On the Convergence of Parallel Tempering Monte Carlo Simulations on LJ38,” J. Phys. Chem., 109, 5203−5207 (2005). 243. K. Diri, E. M. Myshakin, and K. D. Jordan, “The Role of Vibrational Anharmonicity on the Binding Energies of Water Clusters,” J. Phys. Chem., 109, 4005−4009 (2005). 244. J. Headrick, E. G. Diken, R. S. Walters, N. I. Hammer, R. A. Christie, J. Cui, E. M. Myshakin, M. A. Duncan, M. A. Johnson, and K. D. Jordan, “The Shared Nature of the Hydrated Proton from the Cluster Perspective,” Science, 308, 1765−1769 (2005). 245. R. A. Christie, and K. D. Jordan, “Monte Carlo Simulations of the Finite Temperature Properties of (H2O)6,” in Theory and Applications of Computational Chemistry: The First 40 Years, Ed. C. E. Dykstra, G. Frenking, K. S. Kim, and G. Scuseria, Elsevier, pp. 995− 1006 (2005). 246. K. Onda, B. Li, J. Zhao, K. D. Jordan, J. Yang, and H. Petek, “Wet Electrons at the H2O/TiO2(110) Surface“, Science, 308, 1154−1158 (2005). 247. N. I. Hammer, E. G. Diken, J. R. Roscioli, E. M. Myshakin, K. D. Jordan, A. B. McCoy, X. Huang, S. Carter, J. M . Bowman, and M. A. Johnson, “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, 244301:1−10, (2005). 248. W. D. Robertson, N. I. Hammer, J. E. Bartmess, R. N. Compton, K. Diri, and K. D. Jordan, “Negative Ions of Ethylene Sulfite,” J. Chem. Phys., 112, 204319:1−6, (2005). 249. N. R. Walker, R. S. Walters, M.-K. Tsai, K. D. Jordan, and M. A. Duncan, “Infrared Photodissociation Spectroscopy of Mg+(H2O)Arn Complexes: Isomers in Progressive Microsolvation,” J. Phys. Chem. A, 109, 7057−7067 (2005). 250. J. R. Clarkson, B. C. Dian, L. Moriggi, A. DeFusco, V. McCarthy, K. D. Jordan, and T. S. Zwier, “Direct Measurement of the Energy Thresholds to Conformational Isomerization in Tryptamine: Theory and Experiment“, J. Chem. Phys., 122, 21431:1−15 (2005). 251. R. A. Christie and K. D. Jordan, “n-Body Decomposition Approach to the Calculation of Interaction Energies of Water Clusters,” in Structure and Bonding: Intermolecular Forces and Clusters, Ed. D. Wales, Springer, Vol. 116, pp. 27−42 (2005). 252. N. I. Hammer, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, and K. D. Jordan “Infrared Spectrum and Structural Assignment of the Water Trimer Anion,” J. Phys. Chem. A, 109, 11526−11530 (2005). 253. T. Sommerfeld and K. D. Jordan, “Quantum Drude Oscillator Model for Describing the Interaction of Excess

Stretch Infrared Spectra of Carboxylic Acid Dimers Based on First Principles Anharmonic Couplings,” J. Chem. Phys., 118, 1735−1746 (2003). D. Alfonso and K. D. Jordan, “A Flexible Nudged Elastic Band Program for Optimization of Minimum Energy Pathways Using Ab Initio Electronic Structure Methods,” J. Comput. Chem., 24, 990−996 (2003). K. Karapetian and K. D. Jordan, “Properties of Water Clusters on a Graphite Sheet,” in Water in Confined Environments, Ed. J. P. Devlin and V. Buch, Springer, pp. 139−150 (2003). H. Liu and K. D. Jordan, “Finite Temperature Properties of (CO2)n Clusters,” J. Phys. Chem., 107, 5703−5709 (2003). A. Tharrington and K. D. Jordan, “A Parallel Tempering Monte Carlo Simulation of (H2O)n=6−9,” J. Phys. Chem., 107, 7380−7389 (2003). F. Wang and K. D. Jordan, “A Parallel Tempering Monte Carlo Investigation of (H2O)6−,” J. Chem. Phys., 119, 11645−11652 (2003). E. M. Myshakin, K. D. Jordan, E. L. Sibert, III, and M. A. Johnson, “Large Anharmonic Effects in the Infrared Spectra of the Symmetrical CH3NO2− (H2O) and CH3CO2− (H2O) Complexes,” J. Chem. Phys., 119, 10138−10145 (2003). N. I. Hammer, K. Diri, K. D. Jordan, C. Desfrancois, and R. N. Compton, “Dipole-Bound Anions of Carbonyl, Nitrile, Sulfoxide, and Sulfite Containing Molecules,” J. Chem. Phys., 119, 3650−3660 (2003). N. I. Hammer, R. J. Hinde, R. N. Compton, K. Diri, K. D. Jordan, D. Radisic, S. T. Stokes, and K. H. Bowen, “Dipole-Bound Anions of Highly Polar Molecules: Ethlyene Carbonate and Vinylene Carbonate,” J. Chem. Phys., 120, 685−690 (2004). M.-K. Tsai and K. D. Jordan, “Electron Attachment to (H2O)2Arn Clusters,” J. Phys. Chem. A, 108, 2912−2921 (2004). D. R. Alfonso, K. Karapetian, D. Sorescu, and K. D. Jordan, “Characterization of Water Clusters in Organic Molecular Hosts from Density Functional Theory Calculations,” J. Phys. Chem., B, 108, 3431−3436 (2004). J. A. Steckel and K. D. Jordan, “Theoretical Methods for Modeling Chemical Processes on Semiconductor Surfaces” in Models and Applications in Computational Materials Chemistry, Ed. L. A. Curtiss and M. S. Gordon, Kluwer Academic Publishers (Boston), pp. 246−265 (2004). A. Bayden and K. D. Jordan, “Use of Extended Dimensions in Global Optimization,” Chem. Phys. Lett., 385, 101−104 (2004). J.-W. Shin, N. I. Hammer, E. G. Diken, M. A. Johnson, R. S. Walters, T. D. Jaeger, M. A. Duncan, R. A. Christie, and K. D. Jordan, “Infrared Signature of Structural Motifs Associated with the H+(H2O)n, n = 6−29, Clusters,” Science, 304, 1137−1140 (2004). M. Sindelka, V. Spirko, P. Jungwirth, F. Wang, M. Sahasranaman, and K. D. Jordan, “Calculation of the Photodetachment Cross Sections of Dipole-Bound Electrons from HCN− and HNC−,” J. Chem. Phys., 21, 1824−1829 (2004). E. M. Myshakin, K. Diri, and K. D. Jordan, “Theoretical Investigation of the Neutral Precursor of (H2O)6−,” J. Phys. Chem. A, 108, 6758−6762 (2004). 7182



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269. V. A. Shubert, E. E. Baquero, J. R. Clarkson, W. H. James, J. A. Turk, A. A. Hare, K. Worrel, M. A. Lipton, D. P. Schofield, K. D. Jordan, and T. S. Zwier, “Laser Spectroscopy of a Substituted Aromatic with Two Flexible Side Chains: Intrachain and Interchain Conformational Preferences,” J. Chem. Phys., 127, 234315:1− 21 (2007). 270. H. Schneider, J. M. Weber, E. M. Myshakin, K. D. Jordan, J. Bopp, T. Herden, and M. A. Johnson, “Theoretical and Infrared Spectroscopic Investigation of the O2−·Benzene and O4−·Benzene Complexes,” J. Chem. Phys., 127, 084319:1−6 (2007). 271. A. DeFusco, D. P. Schofield, and K. D. Jordan, “Comparison of Models with Distributed Polarizable Sites for Describing Water Clusters,” Mol. Phys., 105, 2681−2696 (2007). 272. J. R. Roscioli, N. I. Hammer, M. A. Johnson, K. Diri, and K. D. Jordan, “Exploring the Correlation between Network Structure and Electron Binding Energy in the (H2O)7− Cluster through Isomer Photoselected Vibrational Predissociation Spectroscopy and Ab Initio Calculations: Addressing Complexity beyond Types I− III,” J. Chem. Phys., 128, 104314:1−11 (2008). 273. A. DeFusco, T. Sommerfeld, and K. D. Jordan, “Parallel Tempering Monte Carlo Simulations of the Water Heptamer Anion,” Chem. Phys. Lett., 455, 135−138 (2008) (cover art). 274. H. Jiang; E. Myshakin, K. D. Jordan, and R. Warzinski, “Molecular Dynamics Simulations of the Thermal Conductivity of Methane Hydrate,” J. Phys. Chem. B, 112, 10207−10216 (2008). 275. W. M. Lampart, D. P. Schofield, R. A. Christie, and K. D. Jordan, “Model Systems for Exploring Electron Correlation Effects in the Buckling of Surface Dimers in the Si(100) Surface,” Mol. Phys., 106, 1697−1702 (2008). 276. T. Sommerfeld, A. DeFusco, and K. D. Jordan, “Model Potential Approaches for Describing the Interactions of Excess Electrons with Water Clusters: Incorporation of Long-Range Correlation Effects,” J. Phys. Chem. A, 112, 11021−11035 (2008) (feature article, cover art). 277. E. E. Baquero, W. H. James, T. S. Zwier, T. H. Choi, and K. D. Jordan, “Single Conformation Spectroscopy of a Flexible Bichromophore: 3-(4-hydroxiphenyl)-n-benzylpropionamide,” J. Phys. Chem. A, 112 11115−11123 (2008). 278. T. H. Choi, and K. D. Jordan, “Analytical Gradients for Geometry Optimizations of (H 2O) n− Clusters as Described by the PM1 Polarizable Model,” Chem. Phys. Lett., 464, 139−143 (2008). 279. J. Lee, D. C. Sorescu, K. D. Jordan, and J. T. Yates, Jr., “Hydroxyl Chain Formation on the Cu(110) Surface: Watching Water Dissociation,” J. Phys. Chem. C, 112, 17672−17677 (2008). 280. P. Maksymovych, D. C. Sorescu, K. D. Jordan, and J. T. Yates, Jr., “Collective Reactivity of Molecular Chains Selfassembled on a Surface,” Science, 322, 1664−1667 (2008). 281. R. Kumar, R. A. Christie, and K. D. Jordan, “A Modified MSEVB Force Field for Protonated Water Clusters,” J. Phys. Chem. B, 113, 4111−4118 (2009). 282. E. Myshakin, H. Jiang, R. Warzinski, and K. D. Jordan, “Molecular Dynamics Simulations of Methane Hydrate

Electrons with Water Clusters: An Application to (H2O)13−,” J. Phys. Chem. A, 109, 11531−11538 (2005). E. Diken, M. A. Johnson, R. A. Christie, and K. D. Jordan, “Mid-Infrared Characterization of the NH4+(H2O)n Magic Number Cluster,” J. Chem. Phys., 123, 164309:1−7 (2005). L. L. Jones, K. D. Jordan, and N. A. Stillings, “Molecular Visualization in Chemistry Education: The Role of Multidisciplinary Collaboration,” Chem. Educ. Res. Pract., 6, 136−149 (2005). T. Suzuki, D. S. Sorescu, K. D. Jordan, J. Levy, and J. T. Yates, “The Chemisorption of Coronene on Si(001)-2 × 1,” J. Chem. Phys., 124, 054701:1−6 (2006). B. Li, J. Zhao, K. D. Jordan, J. Yang, and H. Petek, “Ultrafast Interfacial Proton-coupled Electron Transfer,” Science, 311, 1436−1440 (2006). T. Sommerfeld and K. D. Jordan, “Electron Binding Motifs of (H2O)n− Clusters,” J. Am. Chem. Soc., 128, 5828−5833 (2006). J. Cui, H. Liu, and K. D. Jordan, “Theoretical Characterization of the (H2O)21 Cluster: Application of an n-body Decomposition Procedure,” J. Phys. Chem., 110, 18872−18878 (2006). T. Suzuki, D. S. Sorescu, K. D. Jordan, and J. T. Yates, “The Chemisorption of Dibenzo[a,j]coronene on Si(001)-2 × 1,” J. Chem. Phys., 124, 224708:1−8 (2006). J. Zhao, B. Li, H. Petek, and K. D. Jordan, “The Interplay between Hydrogen Bonding and Electron Solvation on Hydrated TiO2(110),” Phys. Rev. B, 73, 195309:1−10 (2006). V. V. McCarthy and K. D. Jordan, “Structure and Stability of the (H2O)21 and (H2O)20·(H2S) Clusters: Relevance of Cluster Systems to Gas Hydrate Formation,” Chem. Phys. Lett., 429, 166−168 (2006). T. Sommerfeld, S. D. Gardner, A. DeFusco, and K. D. Jordan, “Low-Lying Isomers and Finite Temperature Behavior of (H2O)6−,” J. Chem. Phys. 125, 174301:1−7 (2006). A. S. Bayden, K. M. Brummond, and K. D. Jordan, “Computational Insight Concerning the Catalytic Decision Points of the Transition Metal Catalyzed [2 + 2 + 1] Cyclocarbonylation Reaction of Allenes,” Organometallics, 25, 5203−5206 (2006). H.-B. Liu, K. Deng, T. Cohen, and K. D. Jordan, “Computational Study of the Stereochemistry of Intramolecular Carbolithiation of an Alkene by a Secondary Alkylithium: Stereochemistry Change of an Unsaturated Secondary Alkylithium to Caused by a Single THF Molecule of Solvation,” Org. Lett., 9, 1911−1914 (2007). H. Jiang, C. Taylor, and K. D. Jordan “Molecular Dynamics Simulations of Methane Hydrate using Polarizable Force Fields,” J. Phys. Chem. B, 111, 6486− 6492 (2007). J. K. Agbo, D. M. Leitner, E. M. Myshakin, and K. D. Jordan, “Quantum Energy Flow and the Kinetics of Water Shuttling between Hydrogen Bonding Sites of trans-Formanilide,” J. Chem. Phys., 127, 064315:1−10 (2007). D. P. Schofield and K. D. Jordan, “Theoretical Investigation of the Electronically Excited States of Chlorine Hydrate,” J. Phys. Chem. B, 111, 7690−7694 (2007). 7183



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Decomposition,” J. Phys. Chem. A, 113, 1913−1921 (2009). R. A.Relph, B. M. Elliott, G. H. Weddle, M. A. Johnson, J. Ding, and K. D. Jordan, “Vibrationally Induced Interconversion of H-bonded NO2− · H2O Isomers within NO2−·H2O·Arn Clusters Using an IR−IR Pump− Probe through the OH and NO Stretching Vibrations,” J. Phys. Chem. A, 113, 975−981 (2009). D. P. Schofield and K. D. Jordan, “Molecular Dynamics Simulations of Bromine Clathrate Hydrates,” J. Phys. Chem. B, 113, 7431−7438 (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, 7671−7677 (2009). G. Jenness and K. D. Jordan, “A DF-DFT-SAPT Investigation of the Binding of Water of Coronene and Dodecabenzocoronene: Implications for the Water− Graphite Interaction,” J. Phys. Chem. B, 113, 10242− 10248 (2009). J. Xu and K. D. Jordan, “Application of the Diffusion Monte Carlo Method to the Binding of Excess Electrons to Water Clusters,” J. Phys. Chem. A, 114, 1364−1366 (2009). T. H. Choi and K. D. Jordan, “Potential Energy Landscape of the (H2O)6− Cluster,” Chem. Phys. Lett. 475, 293−297 (2009). H. Jiang and K. D. Jordan, “Comparison of the Properties of Xenon, Methane, and Carbon Dioxide Hydrates from Equilibrium and Nonequilibrium Molecular Dynamics Simulations,” J. Phys. Chem. C, 114, 5555−5564 (2010). R. Relph, B. Elliot, R. P. Steele, M. Kamrath, T. Guasco, M. A. Johnson, A. B. McCoy, E. E. Ferguson, A. A. Viggiano, D. P. Schofield, and K. D. Jordan, “How the Shape of an H-Bonded Network Controls ProtonCoupled Water Activation in HONO Formation,” Science, 327, 308−312 (2010). R. Kumar, F. F. Wang, G. Jenness, and K. D. Jordan, “A Second Generation Distributed Point Polarizable Water Model,” J. Chem. Phys., 132, 014309:1−12 (2010). F. F. Wang, G. Jenness, W. A. Al-Saidi, and K. D. Jordan, “Assessment of the Performance of Common Density Functional Methods for Describing the Interaction Energies of (H2O)6 Clusters,” J. Chem. Phys., 132, 134303:1−8 (2010). G. R. Jenness, O. Karalti, and K. D. Jordan, “Benchmark Calculations of Water−Acene Interaction Energies: Extrapolation to the Water−Graphene Limit and Assessment of Various Dispersion−Corrected DFT Methods,” Phys. Chem. Chem. Phys., 12, 6375−6381 (2010). G. Douberly, R. Walters, J. Cui, K. D. Jordan, and M. Duncan, “Infrared Spectroscopy of Small Protonated Water Clusters,” J. Phys. Chem. A, 114, 4570−4579 (2010). D. R. Kaufman, D. C. Sorescu, D. P. Schofield, D. L. Allen, K. D. Jordan, and A. Star, “Understanding the Sensor Response of Metal-Decorated Carbon Nanotubes,” Nano Lett., 10, 958−963 (2010). T. H. Choi, T. Sommerfeld, S. L. Yilmaz, and K. D. Jordan, “Discrete Variable Representation Implementation of the One-Electron Polarization Model,” J. Chem. Theory. Comput., 6, 2388−2394 (2010).

297. T. L. Guasco, B. M. Elliott, M. A. Johnson, J. Ding, and K. D. Jordan, “Isolating the Spectral Signatures of Individual Sites in Water Networks using Vibrational Double-Resonance Spectroscopy of Cluster Isotopomers,” J. Phys. Chem. Lett., 1, 2396−2401 (2010). 298. K. D. Jordan and M. A. Johnson, “Downsizing the Hydrated Electron’s Lair,” Science, 329, 42−43 (2010). 299. T.-H. Choi and K. D. Jordan, “Application of the SCCDFTB Method to H + (H 2 O) 6 , H + (H 2 O) 21 , and H+(H2O)22,” J. Phys. Chem. B, 114, 6932−6936 (2010). 300. V. K. Voora, W. A. Al-Saidi, and K. D. Jordan, “Density Functional Theory Study of Pyrophyllite and MMontmorillonites (M = Li, Na, K, Mg, and Ca): Role of Dispersion Interactions,” J. Phys. Chem. A, 115, 9695− 9703 (2011). 301. D. C. Sorescu, J. Lee, W. A. Al-Saidi, and K. D. Jordan, “CO2 Adsorption on TiO2(110) Rutile: Insight from DFT Calculations and STM Experiments,” J. Chem. Phys., 134, 104707:1−12 (2011). 302. G. R. Jenness, O. Karalti, W. A. Al-Saidi, and K. D. Jordan, “Evaluation of Theoretical Approaches for Describing the Interaction of Water with Linear Acenes,” J. Phys. Chem. A, 115, 5955−5964 (2011). 303. H. K. Gerardi, A. F. DeBlase, X. Su, K. D. Jordan, A. B. McCoy, and M. A. Johnson, “Unraveling the Anomalous Solvatochromic Response of the Formate Ion Vibrational Spectrum: An Infrared, Ar-Tagging Study of the HCO2−, DCO2−, and HCO2−·H2O Ions,” J. Phys. Chem. Lett., 2, 2437−2441 (2011). 304. J. Lee, D. C. Sorescu, X. Deng, and K. D. Jordan, “Diffusion of CO2 on Rutile TiO2(110),” J. Phys. Chem. Lett., 2, 3114−3117 (2011). 305. D. C. Sorescu, W. A. Al-Saidi, and K. D. Jordan, “CO2 Adsorption on TiO2(101) Anatase: A DispersionCorrected DFT Study,” J. Chem. Phys., 135, 124701:1− 17 (2011). 306. J. Breen, A. F. DeBlase, T. L. Guasco, V. K. Voora, K. D. Jordan, T. Nagata, and M. A. Johnson, “A Bottom-Up View of Water Network-Mediated CO2 Reduction Using Cryogenic Cluster Ion Spectroscopy and Direct Dynamics Simulations,” J. Phys. Chem. A, 116, 903−9012 (2012). (Invited Feature Article) 307. H. K. Geraldi, C. M. Levaitt, A. F. DeBlase, M. A. Johnson, A. B. McCoy, X. Su, and K. D. Jordan, “Structural Characterization of Electron-Induced Proton Transfer in the Formic Acid Dimer Anion (HCOOH)2− with Vibrational and Photoelectron Spectroscopies,” J. Chem. Phys., 136, 134318:1−8 (2012). 308. V. P. Vysotskiy, L. S. Cederbaum, T. Sommerfeld, V. K. Voora, and K. D. Jordan, “Benchmark Calculations of the Energies for Binding Excess Electrons to Water Clusters,” J. Chem. Theory Comput., 8, 893−900 (2012). 309. V. K. Voora, W. A. Al-Saidi, and K. D. Jordan, “An Assessment of the vdW-TS Method for Extended Systems,” J. Chem. Theory Comput., 8, 1503−1513 (2012). 310. F.-F. Wang, R. Kumar, and K. D. Jordan, “A Distributed Point Polarizable Force Field for Carbon Dioxide,” Theor. Chem. Acc., 131, 1132:1−8 (2012). 311. O. Karalti, D. Alfè, M. J. Gillan, and K. D. Jordan, “Adsorption of a Water Molecule on the MgO(100) Surface as Described by Cluster and Slab Models,” Phys. Chem. Chem. Phys., 14, 7846−7853 (2012). 7184




312. D. C. Sorescu, J. Lee, W. Al-Saidi, and K. D. Jordan, “Coadsorption Properties of CO 2 and H 2O on TiO2 Rutile(110): A Dispersion-Corrected DFT Study,” J. Chem. Phys., 137, 074704:1−16 (2012). 313. G. Zhang, W. A. Al-Saidi, E. M. Myshakin, and K. D. Jordan, “Dispersion-Corrected Density Functional Theory and Classical Force Field Calculations of Water Loading on a Pyrophyllite (001) Surface,” J. Phys. Chem. C, 116, 17134−17141 (2012). 314. V. Voora. J. Ding, T. Sommerfeld, and K. D. Jordan, “An Improved Polarization Potential Model for Describing Excess Electrons Interacting with Water Clusters,” J. Phys. Chem. B, 117, 4365−70 (2013). 315. J. Xu, M. Deible, K. Peterson, and K. D. Jordan, “Correlation Consistent Gaussian Basis Sets for H, B− Ne with Dirac−Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations,” J. Chem. Theory Comput., 9, 2170−2178 (2013). 316. J. Lee, D. C. Sorescu, X. Deng, and K. D. Jordan, “Water Chain Formation on TiO2 Rutile(110),” J. Phys. Chem. Lett., 4, 53−57 (2013). 317. V. Voora, L. S. Cederbaum, and K. D. Jordan, “Existence of a Correlation Bound s-Type Anion State of C60,” J. Phys. Chem. Lett. 4, 849−853 (2013). 318. E. M. Myshakin, W. A. Al-Saidi, V. N. Romanov, and K. D. Jordan, “Molecular Dynamics Simulations of Carbon Dioxide Intercalated in Hydrated Na-Montmorillonite,” J. Phys. Chem. C, 117, 11028−11039 (2013). 319. F. F. Wang, M. J. Deible, and K. D. Jordan, “Benchmark Study of the Interaction Energy of a (H2O)16 Cluster,” J. Phys Chem. A 117, 7606−7611 (2013). 320. A. F. DeBlase, S. Bloom, T. Lectka, K. D. Jordan, A. B. McCoy, and M. A. Johnson, “Origin of the Diffuse Vibrational Signature of a Cyclic Intramolecular Proton Bond: Anharmonic Analysis of Protonated 1,8-Disubsituted Naphthalene Ions,” J. Chem. Phys., 139, 024301:1− 9 (2013). 321. Z. D. Pozun, X. Su, and K. D. Jordan, “Establishing the Ground State of the Disjoint Diradical Tetramethyleneethane with Quantum Monte Carlo,” J. Am. Chem. Soc. 135, 13862−13869 (2013). 322. V. K. Voora and K. D. Jordan, “Nonvalence CorrelationBound Anion State of C6F6: Doorway to Low-Energy Electron Capture,” J. Phys. Chem. A, DOI: 10.1021/ jp408386f. 323. O. Karalti, X. Su, W. A. Al-Saidi, and K. D. Jordan, “Correcting Density Functionals for Dispersion Interactions using Pseudopotentials,” Chem. Phys. Lett., 591, 133−136 (2014). 324. J. Young, Z. Pozun, K. D. Jordan, and D. W. Pratt, “Excited-state Electronic Mixing in 7-Azaindole. Quantitative Measurements Using the Stark Effect,” J. Phys. Chem. B, 117, 15695−15700 (2013). 325. D. C. Sorescu, S. Civiš, and K. D. Jordan, “Mechanism of Oxygen Exchange Between CO 2 and TiO 2 (101) Anatase,” J. Phys. Chem C, 118, 1628−1639 (2014). 326. K. D. Jordan, V. K. Voora, and J. Simons, “Negative Electron Affinities - Fact or Fiction?” Theor. Chem. Acc., 133, 1445:1−15 (2014). 327. M. F. Falcetta, L. A. DiFalco, D. S. Ackerman, J. C. Barlow, and K. D. Jordan, “Assessment of Various Electronic Structure Methods for Characterizing Temporary Anion States: Application to the Ground State

Anions of N2, C2H2, C2H4 and C6H6,” J. Phys. Chem. A, DOI: 101021/jp5003287. 328. E. M. Myshakin, M. Makaremi, V. N. Romanov, K. D. Jordan, and G. D. Guthrie, “Molecular Dynamics Simulations of Turbostratic Dry and Hydrated Montmorillonite with Intercalated Carbon Dioxide,” J. Phys. Chem. A, DOI: 101021/jp500221w. 329. M. J. Deible, O. Tuguldur, and K. D. Jordan, “Theoretical Study of the Binding Energy of a Methane Molecule in a (H2O)20 Dodecahedral Cage,” J. Phys. Chem. A, DOI: 101021/jp501592h. 330. N. Heine, E. G. Kratz, R. Bergmann, D. P. Schofield, K. R. Asmis, K. D. Jordan, and A. B. McCoy, “Vibrational Spectroscopy of the Water−Nitrate Complex in the O− H Stretching Region,” J. Phys. Chem. A, DOI: 101021/ jp500964j.

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