Publications of John C. Tully - ACS Publications - American Chemical

R. K. Preston and J. C. Tully, Effects of Surface Crossing in Chemical Reactions: .... 73, 1975 (1980). 50. R. Kelly, S. Dzioba, N. H. Tolk, and J. C...
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J. Phys. Chem. B 2002, 106, 7968-7972

Publications of John C. Tully 1. C. S. Johnson, Jr. and J. C. Tully, Effects of Electron Transfer on High-Resolution NMR Spectra. J. Chem. Phys. 40, 1744 (1964). 2. M. Weinberg, R. S. Berry, and J. C. Tully, Quantum Defect Method for Linear Molecules and -H2 Scattering. J. Chem. Phys. 49, 122 (1968). 3. J. C. Tully, R. S. Berry, and B. J. Dalton, Angular Distribution of Molecular Photoelectrons. Phys. ReV. 176, 95 (1968). 4. J. C. Tully, Photoionization of and Electron Scattering by Atoms and Molecules. Ph. D. Thesis, University of Chicago, Chicago, IL (1968). 5. J. C. Tully, Many-Electron Pseudopotential Formalism for Atomic and Molecular Excited-State Calculations. Phys. ReV. 181, 7 (1969). 6. B. Schneider, M. Weinberg, J. C. Tully, and R. S. Berry, Pseudopotential Method for Inelastic Processes in Atoms and Molecules. I. General Method and Photodetachment of O-. Phys. ReV. 182, 133 (1969). 7. J. C. Tully and R. S. Berry, Elastic Scattering of LowEnergy Electrons by the Hydrogen Molecule. J. Chem. Phys. 51, 2056 (1969). 8. J. C. Tully, Z. Herman, and R. Wolfgang, Crossed-Beam Study of the Reaction N+ + O2 f NO+ + O. J. Chem. Phys. 54, 1730 (1971). 9. R. K. Preston and J. C. Tully, Effects of Surface Crossing in Chemical Reactions: The H3+ System. J. Chem. Phys. 54, 4297 (1971). 10. J. Krenos, P. Hierl, J. C. Tully, Z. Herman, and R. Wolfgang, Beam Studies of Several Elementary Ion Molecule Reactions. AdV. Mass Spectrom. 5, 213 (1971). 11. J. C. Tully and R. K. Preston, Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2. J. Chem. Phys. 55, 562 (1971). 12. J. Krenos, R. Preston, R. Wolfgang, and J. C. Tully, Reaction of Hydrogen Atomic Ions with Hydrogen Molecules: Experiment, Ab Initio Theory and a Conceptual Model. Chem. Phys. Lett. 10, 17 (1971). 13. J. C. Tully and R. K. Preston, Classical Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions: The Reaction of H+ with D2. In Electronic and Atomic Collisions, Eds., L. M. Branscomb et al., NorthHolland, Amsterdam, p 975, (1971). 14. J. Krenos, R. K. Preston, R. Wolfgang, and J. C. Tully, The Nature of Reaction between Hydrogen Atomic Ions and Hydrogen Molecules. In Electronic and Atomic Collisions, Eds., L. M. Branscomb et al., North-Holland, Amsterdam, p 977, (1971). 15. S. A. Safron, N. D. Weinstein, D. R. Herschbach, and J. C. Tully, Transition State Theory for Collision Complexes: Product Translational Energy Distributions. Chem. Phys. Lett. 12, 564 (1972). 16. A. Lee, R. L. Leroy, Z. Herman, R. Wolfgang, and J. C. Tully, Beam Studies of Energy and Lifetime Dependence of Unimolecular Decay: The Extent of Internal Equilibration. Chem. Phys. Lett. 12, 569 (1972). 17. J. C. Tully, Diatomics-in-Molecules Potential Energy Surfaces. I. First-Row Triatomic Hydrides. J. Chem. Phys. 58, 1396 (1973).

18. J. C. Tully, Trajectories in Ion-Molecule Reactions, Ber. Bunsen-Ges. Phys. Chem. 77, 557 (1973). 19. J. C. Tully, Diatomics-in-Molecules Potential Energy Surfaces. II. Nonadiabatic and Spin-Orbit Interactions. J. Chem. Phys. 59, 5122 (1973). 20. J. Krenos, R. K. Preston, R. Wolfgang, and J. C. Tully, Molecular Beam and Trajectory Studies of Reactions of H+ with H2. J. Chem. Phys. 60, 1634 (1974). 21. J. C. Tully, Collisions of F(2P1/2) with H2. J. Chem. Phys. 60, 3042 (1974). 22. J. C. Tully, Collision Complex Model for Spin Forbidden Reactions: Quenching of O(1D) by N2. J. Chem. Phys. 61, 61 (1974). 23. J. R. Krenos and J. C. Tully, Statistical Partitioning of Electronic Energy: Reactions of Alkali Dimers with Halogen Atoms, J. Chem. Phys. 62, 420 (1975). 24. N. H. Tolk, J. C. Tully, C. W. White, and J. Kraus, Quasimolecular States Responsible for Quantum Mechanical Phase Interference in Low-Energy Na+ - Ne Inelastic Collisions. In Electronic and Atomic Collisions, Eds., J. S. Risley and R. Geballe, University of Washington Press, Seattle, WA, p 729, (1975). 25. J. C. Tully, Reactions of O(1D) with Atmospheric Molecules. J. Chem. Phys. 62, 1893 (1975). 26. N. Tolk, J. C. Tully, C. W. White, J. Kraus, A. Monge, and S. Neff, Quasi Molecular States Responsible for Quantum-Mechanical Phase Interference in Low Energy Na+ -Ne Inelastic Collisions. Phys. ReV. Lett. 35, 1175 (1975). 27. J. D. Weeks, J. C. Tully, and L. C. Kimerling, Theory of Recombination-Enhanced Defect Reactions in Semiconductors. Phys. ReV. B12, 3286 (1975). 28. N. Tolk, J. C. Tully, C. W. White, J. Kraus, A. Monge, D. Simms, M. Robbins, S. Neff, and W. Lichten, Quantum-Mechanical Phase Interference and Optical Polarization in Low-Energy Na+-Ne Inelastic Collisions. Phys. ReV. A13, 969 (1976). 29. J. C. Tully, Nonadiabatic Processes in Molecular Collisions, Chapter 5. In Modern Theoretical Chemistry: Dynamics of Molecular Collisions, Ed., W. H. Miller, Plenum Press, New York, p 217, (1976). 30. J. C. Tully, Calculation of One- and Two-Electron Properties by the Method of Diatomics-in-Molecules. J. Chem. Phys. 64, 3182 (1976). 31. N. H. Tolk, J. C. Tully, J. Kraus, C. W. White, and S. H. Neff, Angular Dependence of Oscillatory Structure in Low-Energy Ion-Surface Scattering. Phys. ReV. Lett. 36, 747, (1976). 32. J. C. Tully, Diatomics-in-Molecules, Chapter 6. In Modern Theoretical Chemistry: Approximate Methods, Ed., G. A. Segal, Plenum Press, New York, p 173, (1977). 33. J. C. Tully and C. M. Truesdale, Diatomics-in-Molecules Potential Energy Surfaces. III. Non-Hermitian Formulation. J. Chem. Phys. 65, 1002 (1976). 34. J. Krenos, K. Lehmann, J. C. Tully, P. Hierl, and G. Smith, Crossed Beam Study of the Reactions of H2+ with D2 and D2+ with H2. Chem. Phys. 16, 109 (1976).

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J. Phys. Chem. B, Vol. 106, No. 33, 2002 7969 35. M. Shugard, J. C. Tully, and A. Nitzan, Dynamics of GasSolid Interactions: Calculations of Energy Transfer and Sticking. J. Chem. Phys. 66, 2534 (1977). 36. J. Goodman, J. C. Tully, V. E. Bondybey, and L. E. Brus, Excited-State Spectroscopy, Picosecond Predissociation, and Solvation of Diatomic XeO in Solid Rare Gas Hosts. J. Chem. Phys. 66, 4802 (1977). 37. J. C. Tully and N. H. Tolk, Nonadiabatic Neutralization at Surfaces: Oscillatory Ion Scattering Intensities, Chapter 3. In Inelastic Ion-Surface Collisions, Eds., N. Tolk et al., Academic Press, New York, p 105, (1977). 38. J. C. Tully, Neutralization of Ions at Surfaces, Phys. ReV. B16, 4324 (1977). 39. J. C. Tully, Reactions Involving Electronic Transitions. In State-to-State Chemistry, Eds., P. R. Brooks and E. F. Hayes, ACS Symposium Series 56, American Chemical Society, Washington, DC, p 206, (1977). 40. M. Shugard, J. C. Tully, and A. Nitzan, Stochastic Classical Trajectory Approach to Relaxation Phenomena. I. Vibrational Relaxation of Impurity Molecules in Solid Matrices. J. Chem. Phys. 69, 336 (1978). 41. S. Y. Leung, N. H. Tolk, W. Heiland, J. C. Tully, J. Kraus, and P. Hill, Optical Radiation from Low-Energy Hydrogen Atomic and Molecular Ion-Surface Collisions. Phys. ReV. A18, 447 (1978). 42. N. H. Tolk, J. C. Tully, J. S. Kraus, W. Heiland, and S. H. Neff, Elliptic Polarization of Balmer Radiation from Low-Energy Grazing Incidence Collisions of Hydrogen Ions on Surfaces. Phys. ReV. Lett. 41, 643 (1978). 43. A. Nitzan, M. Shugard, and J. C. Tully, Stochastic Classical Trajectory Approach to Relaxation Phenomena. II. Vibrational Relaxation of Impurity Molecules in Debye Solids. J. Chem. Phys. 69, 2525 (1978). 44. J. C. Tully, G. H. Gilmer, and M. Shugard, Molecular Dynamics of Surface Diffusion: I. The Motion of Adatoms and Clusters. J. Chem. Phys. 71, 1630 (1979). 45. N. H. Tolk, J. C. Tully, J. S. Kraus, W. Heiland, and S. H. Neff, Polarization from Grazing Incidence Collisions of Protons on a Nickel Single Crystal. Phys. ReV. Lett. 42, 1475 (1979). 46. E. K. Grimmelmann, J. C. Tully, and M. J. Cardillo, HardCube Model Analysis of Gas-Surface Energy Accommodation. J. Chem. Phys. 72, 1039 (1979). 47. N. H. Tolk, J. C. Tully, J. S. Kraus, W. Heiland, and S. H. Neff, Elliptic Polarization from Grazing-Incidence Collisions of Hydrogen Ions on Polycrystalline and Single-Crystal Surfaces. Surf. Sci. 90, 447 (1979). 48. J. C. Tully, Semiempirical Diatomics-in-Molecules Potential Energy Surfaces. In AdVances in Chemical Physics, Eds., I. Prigogine and S. A. Rice, Vol. 42. Wiley, New York, p 63, (1980). 49. J. C. Tully, Dynamics of Gas-Surface Interactions: 3D Generalized Langevin Model Applied to FCC and BCC Surfaces. J. Chem. Phys. 73, 1975 (1980). 50. R. Kelly, S. Dzioba, N. H. Tolk, and J. C. Tully, Atomic, Molecular and Continuum Radiation from Ion-Bombarded B and B2O3. Surf. Sci. 102, 486, (1981). 51. J. C. Tully, Theories of the Dynamics of Inelastic and Reactive Processes at Surfaces. Annu. ReV. Phys. Chem. 31, 319 (1980). 52. J. C. Tully, Atomic and Molecular Scattering at Surfaces. J. Vac. Sci. Technol. 18, 427 (1981).

53. J. C. Tully, Dynamics of Gas-Surface Interactions: Reaction of Atomic Oxygen with Adsorbed Carbon on Platinum. J. Chem. Phys. 73, 6333 (1980). 54. J. C. Tully, Interaction Potentials for Gas-Surface Dynamics. In Potential Energy Surfaces and Dynamics Calculations, Ed., D. G. Truhlar, Plenum Press, New York, p 805, (1981). 55. N. H. Tolk, L. C. Feldman, J. S. Kraus, R. J. Morris, M. M. Traum, and J. C. Tully, Electron Stimulated Desorption of Excited Particles. Phys. ReV. Lett. 46, 134 (1981). 56. N. H. Tolk, L. C. Feldman, J. S. Kraus, R. J. Morris, T. R. Pian, M. M. Traum, and J. C. Tully, Optical Radiation from Electron Sputtering of Alkali Halides. In Inelastic Ion-Surface Collisions, Eds., W. Heiland and E. Taglauer, Springer, Berlin, p 112, (1981). 57. E. K. Grimmelmann, J. C. Tully, and E. Helfand, Molecular Dynamics of Infrequent Events: Thermal Desorption of Xe from a Platinum Surface. J. Chem. Phys. 74, 5300 (1981). 58. J. C. Tully, N. H. Tolk, and J. S. Kraus, Polarized Radiation from Particles Scattered from Surfaces. In Inelastic Ion-Surface Collisions, Eds., W. Heiland and E. Taglauer, Springer, Berlin, p 196, (1981). 59. J. C. Tully, Dynamics of Chemical Processes at Surfaces. Acc. Chem. Res. 14, 188 (1981). 60. N. H. Tolk, L. C. Feldman, J. S. Kraus, J. C. Tully, M. Hass, Y. Niv, and G. M. Temmer, Role of Surface Interactions in Beam-Foil Excited-State Formation. Phys. ReV. Lett. 47, 487 (1981). 61. J. C. Tully, Computer Simulation of the Dynamics of Chemical Processes. Comput. Chem. 5, 159 (1981). 62. J. C. Tully, Dynamics of Gas-Surface Interactions: Thermal Desorption of Ar and Xe from Platinum. Surf. Sci. 111, 461 (1981). 63. N. H. Tolk, J. C. Tully, and Y. Niv, Coherence, Orientation, and Alignment in Excited Hydrogenic States Formed at Surfaces. In Physics of Electronic and Atomic Collisions, Ed., S. Datz, North-Holland, Amsterdam, p 833, (1982). 64. T. R. Pian, N. H. Tolk, J. Kraus, M. M. Traum, J. C. Tully, and W. E. Collins, Electron Stimulated Desorption of Excited Alkali Atoms from Alkali Halide Surfaces. J. Vac. Sci. Technol. 20, 555 (1982). 65. J. C. Tully, C. W. Muhlhausen, and L. H. Ruby, Stochastic Trajectory Studies of Chemical Processes at Surfaces. Ber. Bunsen-Ges. Phys. Chem. 86, 433 (1982). 66. C. W. Muhlhausen, J. A. Serri, J. C. Tully, G. E. Becker, and M. J. Cardillo, Scattering of N2 from Ag(001). Isr. J. Chem. 22, 315 (1982). 67. C. C. Havener, W. B. Westerveld, J. S. Risley, N. H. Tolk. and J. C. Tully, Observation of a Large Electric Dipole Moment Produced in Electron-Transfer Collisions of H+ on He. Phys. ReV. Lett. 48, 926 (1982). 68. N. Tolk, J. C. Tully, L. Feldman, J. Kraus, Y. Niv, G. Temmer, and M. Hass, The Creation of Excited Hydrogenic States near Surfaces. Nucl. Instrum. Methods 202, 247 (1982). 69. D. G. Truhlar, J. W. Duff, N. C. Blais, J. C. Tully, and B. C. Garrett, The Quenching of Na(3P) by H2: Interactions and Dynamics. J. Chem. Phys. 77, 764 (1982).

7970 J. Phys. Chem. B, Vol. 106, No. 33, 2002 70. A. Nitzan and J. C. Tully, J. Stochastic Classical Trajectory Approach to Relaxation Phenomena. III. Comparison of Trajectory Results to Quantum Mechanical Perturbation Theory. Chem. Phys. 78, 3959 (1983). 71. J. C. Tully, Dynamics of Adsorption, Desorption and Surface Diffusion. Surf. Sci. 125, 282 (1983). 72. J. A. Serri, J. C. Tully, and M. J. Cardillo, The Influence of Steps on the Desorption of NO from Pt(111). J. Vac. Sci. Technol. 1, 1077 (1983). 73. J. C. Tully, Direct and Indirect Methods of Stimulated Desorption. In Desorption Induced by Electronic Transitions, Eds., N. Tolk, M. Traum, J. C. Tully, and T. Madey, Springer-Verlag, Berlin, p 31, (1983). 74. J. A. Serri, J. C. Tully, and M. J. Cardillo, The Influence of Steps on the Desorption Kinetics of NO from Pt(111). J. Chem. Phys. 79, 1530 (1983). 75. J. C. Tully, Simulations of Gas-Surface Dynamics. In Many-Body Phenomena at Surfaces, Eds., D. Langreth and H. Suhl, Academic Press, New York, p 377 (1984). 76. R. R. Lucchese and J. C. Tully, Trajectory Studies of Rainbow Scattering from the Reconstructed Si(100) Surface. Surf. Sci. 137, 570 (1983). 77. N. Tolk, J. C. Tully, Desorption Induced by Electronic Transitions et al., Nucl. Instrum. Methods, B230, 457 (1984). 78. J. C. Tully and M. J. Cardillo, Dynamics of Molecular Motion at Single-Crystal Surfaces. Science 223, 445 (1984). 79. J. C. Tully, Nonequilibrium Energy Distributions in Atoms and Molecules Desorbed from Surfaces. J. Opt. Soc. Am. 1, 1245 (1984). 80. R. R. Lucchese and J. C. Tully, Trajectory Studies of Vibrational Energy Transfer in Gas-Surface Collisions. J. Chem. Phys. 80, 3451 (1984). 81. R. R. Lucchese and J. C. Tully, Laser-Induced Thermal Desorption from Surfaces. J. Chem. Phys. 81, 6313 (1984). 82. M. J. Cardillo and J. C. Tully, Thermodynamic Implications of Desorption from Crystal Surfaces. In Dynamics on Surfaces, Ed., B. Pullman, Reidel, Hingham, MA, p 169 (1984). 83. H. R. Mayne, J. C. Polanyi, and J. C. Tully, Dynamics of Non-Adiabatic Reactions (Theory). I. Branching Ratios for Early and Late Seams. J. Chem. Phys. 82, 161 (1985). 84. J. C. Tully, Y. J. Chabal, Krishnan Raghavachari, J. M. Bowman, and R. R. Lucchese, Infrared Linewidths and Vibrational Lifetimes at Surfaces: H on Si(100):2 × 1. Phys. ReV. B31, 1184 (1985). 85. J. C. Tully, The Dynamics of Energy Flow at Surfaces. J. Vac. Sci. Technol. A3, 1604 (1985). 86. W. R. Lambert, P. L. Trevor, M. T. Schulberg, M. J. Cardillo, and J. C. Tully, Laser Irradiation of Ge(100): An Assessment of Surface Order with He Diffraction. Mater. Res. Soc. Proc. 35, 205 (1985). 87. C. W. Muhlhausen, L. H. Williams, and J. C. Tully, Dynamics of Gas-Surface Interactions: Scattering and Desorption of NO from Ag(111) and Pt(111). J. Chem. Phys. 83, 2594 (1985). 88. R. Brako, D. M. Newns, N. H. Tolk, J. C. Tully and R. J. Morris, Formation of Excited States of Hydrogen Atoms Scattered from Metal Surfaces. Phys. Lett. 114, 327 (1986).

89. P. J. Estrup, E. F. Greene, M. J. Cardillo, and J. C. Tully, Influence of Surface Phase Transitions on Desorption Kinetics: The Compensation Effect. J. Phys. Chem. 90, 4099 (1986). 90. J. C. Tully, Stochastic Trajectory Simulations of GasSurface Interactions: Xe on Pt(111). Faraday Discuss. Chem. Soc. 80, 291 (1986). 91. C. Lim and J. C. Tully, Molecular Dynamics of Nonequilibrium Infrequent Events: Laser Induced Desorption from Surfaces. J. Chem. Phys. 85, 7423 (1986). 92. J. Kimman, C. T. Rettner, D. J. Auerbach, J. A. Barker, and J. C. Tully, Correlation between Kinetic Energy Transfer to Rotation and to Phonons in Gas-Surface Collisions of NO with Ag(111). Phys. ReV. Lett. 57, 2053 (1986). 93. J. C. Tully, Energy Distributions of Thermally Desorbed Molecules: NO on Ag(111) and Pt(111). In Kinetics of Interface Reactions, Eds., M. Grunze and H. J. Kreuzer, Springer-Verlag, Berlin, p 37 (1987). 94. A. Amirav, M. J. Cardillo, P. L. Trevor, C. Lim, and J. C. Tully, Atom-Surface Scattering Dynamics at Hyperthermal Energies. J. Chem. Phys. 87, 1796 (1987). 95. C. Lim, J. C. Tully, A. Amirav, P. L. Trevor, and M. J. Cardillo, Trajectory Studies of Hyperthermal Xe Scattering from GaAs(110). J. Chem. Phys. 87, 1808 (1987). 96. C. T. Rettner, J. Kimman, F. Fabre, D. J. Auerbach, J. A. Barker, and J. C. Tully, Dynamics of Gas-Surface Energy Transfer: Inelastic Scattering of NO from Ag(111). J. Vac. Sci. Technol. A5, 508 (1987). 97. J. B. Miller, H. R. Siddiqui, S. M. Gates, J. T. Yates, Jr., J. C. Tully, and M. J. Cardillo, Extraction of Kinetic Parameters in Temperature Programmed Desorption: A Comparison of Methods. J. Chem. Phys. 87, 6725 (1987). 98. J. C. Tully, Stochastic Trajectory Simulations of Vibrational Energy Flow at Surfaces. J. Electron Spectrosc. 45, 381 (1987). 99. D. J. Doren and J. C. Tully, Precursor Mediated Adsorption and Desorption: A Theoretical Analysis. Langmuir 4, 256 (1988). 100. G.-Q. Xu, S. L. Bernasek, and J. C. Tully, Stochastic Trajectory Studies of Small Argon Cluster Scattering from Pt(111). J. Chem. Phys. 88, 3376 (1988). 101. H. Schlichting, D. Menzel, T. Brunner, W. Brenig, and J. C. Tully, Quantum Effects in the Sticking of Ne on a Flat Metal Surface. Phys. ReV. Lett. 60, 2515 (1988). 102. M. Zinke-Allmang, L. C. Feldman, J. R. Patel, and J. C. Tully, The Morphology of As Terminated Si(111) from Desorption Kinetics. Surf. Sci. 197, 1 (1988). 103. G. O. Sitz, A. C. Kummel, R. N. Zare, and J. C. Tully, Direct Inelastic Scattering of N2 from Ag(111): II. Orientation. J. Chem. Phys. 89, 2572 (1988). 104. P. Nordlander and J. C. Tully, Energy Shifts and Broadening of Excited H Levels in the Vicinity of a Metal Surface. Phys. ReV. Lett. 61, 990 (1988). 105. H. Schlichting, D. Menzel, T. Brunner, W. Brenig, and J. C. Tully, The Sticking of Ne on Ru(001): Quantum vs Classical Behavior. In Proceedings of the SolVay Conference on Surface Science, Ed., F. W. de Wette, Springer-Verlag, Berlin, p 357 (1988).

J. Phys. Chem. B, Vol. 106, No. 33, 2002 7971 106. J. K. Brown, C. B. Harris, and J. C. Tully, Studies of Chemical Reactivity in the Condensed Phase. IV. Density Dependent Molecular Dynamics Simulations of Vibrational Relaxation in Simple Liquids. J. Chem. Phys. 89, 6687 (1988). 107. A. C. Kummel, G. O. Sitz, R. N. Zare, and J. C. Tully, Direct Inelastic Scattering of N2 from Ag(111). III. Normal Incident N2. J. Chem. Phys. 89, 6947 (1988). 108. P. Nordlander and J. C. Tully, Lifetimes of Excited Atoms Near Metal Surfaces. Surf. Sci. 211, 207 (1989). 109. G.-Q. Xu, R. J. Holland, S. L. Bernasek, and J. C. Tully, Dynamics of Cluster Scattering from Surfaces. J. Chem. Phys. 90, 3831 (1989). 110. P. Nordlander and J. C. Tully, Theory of Alkali Atom Neutralization in Ion-Surface Scattering. In Surface Reactions in the Space EnVironment, Ed., N. H. Tolk, Air Force Office of Scientific Research, Nashville, TN, p 4 (1988). 111. D. P. Russell, R. G. Albridge, A. V. Barnes, D. L. Harper, P. Nordlander, P. M. Savundararaj, N. H. Tolk, and J. C. Tully, Dependence of Alignment and Orientation Induced by Grazing-Incidence and Beam-Foil Interactions on Electronic Structure. Surf. Sci. 211, 198 (1989). 112. P. J. Estrup, I. K. Robinson, and J. C. Tully, The Discrepancy between Helium and Electron/X-ray Diffraction from the W(001) Surface. Surf. Sci. 215, L297 (1989). 113. P. Nordlander and J. C. Tully, Hydrogen-Surface Electron Transition Rates. In The Physics of Electronic and Atomic Collisions (ICPEAC-XVI), Eds., A. Dalgarno et al., American Institute of Physics, New York, p 529 (1990). 114. A. C. Kummel, G. O. Sitz, R. N. Zare, and J. C. Tully, Direct Inelastic Scattering of N2 from Ag(111) IV: Scattering from a High-Temperature Surface. J. Chem. Phys. 91, 5793 (1989). 115. J. C. Tully, Washboard Model of Gas-Surface Scattering. J. Chem. Phys. 92, 680 (1990). 116. C. R. Arumainayagam, R. J. Madix, M. C. McMaster, V. M. Suzawa, and J. C. Tully, Trapping Dynamics of Xenon on Pt(111). Surf. Sci. 226, 180 (1990). 117. P. Nordlander and J. C. Tully, Energy Shifts and Broadening of Atomic Levels Near Metal Surfaces. Phys. ReV. B42, 5564 (1990). 118. P. D. Johnson, A. J. Viescas, P. Nordlander, and J. C. Tully, Formation of Excited Hydrogen States in Stimulated Desorption from an Alkali Promoted Surface. Phys. ReV. Lett. 64, 942 (1990). 119. J. C. Tully, Molecular Dynamics with Electronic Transitions. J. Chem. Phys. 93, 1061 (1990). 120. M. Head-Gordon, J. C. Tully, C. T. Rettner, C. B. Mullins, and D. J. Auerbach, On the Nature of Trapping and Desorption at High Surface Temperatures: Theory and Experiments for Ar on Pt(111). J. Chem. Phys. 94, 1516 (1991). 121. D. J. Doren and J. C. Tully, Dynamics of PrecursorMediated Chemisorption. J. Chem. Phys. 94, 8428 (1991). 122. J. C. Tully, Dynamics at Surfaces. In Vibrations at Surfaces 1990, Eds., Y. T. Chabal, F. M. Hoffmann, and G. P. Williams, Elsevier, Amsterdam, p 1 (1990). 123. J. C. Tully, Chemical Dynamics at Surfaces. Catal. Lett. 9, 205 (1991).

124. J. C. Tully, Nonadiabatic Molecular Dynamics. Int. J. Quantum Chem. Symp. 25, 299 (1991). 125. M. Head-Gordon, J. C. Tully, H. Schlichting, and D. Menzel, The Coverage Dependence of the Sticking Probability of Ar on Ru(001). J. Chem. Phys. 95, 9266 (1991). 126. R. Tycko, G. Dabbagh, M. J. Rosseinsky, D. W. Murphy, R. M. Fleming, A. P. Ramirez, and J. C. Tully, 13C NMR Spectroscopy of KxC60: Phase Separation, Molecular Dynamics and Metallic Properties. Science 253, 884 (1991). 127. M. Head-Gordon and J. C. Tully, Vibrational Relaxation on Metal Surfaces: Molecular Orbital Theory and Application to CO/Cu(100). J. Chem. Phys. 96, 3939 (1992). 128. R. M. Fleming, M. J. Rosseinsky, A. P. Ramirez, D. W. Murphy, J. C. Tully et al., Preparation and Structure of the Alkali-Metal Fulleride A4C60. Nature 352, 701 (1991). 129. M. Head-Gordon and J. C. Tully, Competition between Static and Dynamical Effects in Adsorption: Sticking of Ar on Ar-Covered Ru(001). Surf. Sci. 268, 113 (1992). 130. M. Head-Gordon and J. C. Tully, Molecular Orbital Calculations of the Lifetimes of the Vibrational Modes of CO on Cu(100). Phys. ReV. B46, 1853 (1992). 131. D. W. Murphy, J. C. Tully, et al., Synthesis and Characterization of Alkali Metal Fullerides: AxC60. J. Phys. Chem. Solids 53, 1321 (1992). 132. J. C. Tully and M. Head-Gordon, Computer Simulation of DIET Processes: Molecular Dynamics with Electronic Transitions. In Desorption Induced by Electronic Transitions, DIET V, Eds., A. R. Burns, E. B. Stechel, and D. R. Jennison, Springer-Verlag, Berlin, p 150 (1993). 133. J. C. Tully, M. Gomez, and M. Head-Gordon, Electronic and Phonon Mechanisms of Vibrational Relaxation: CO on Cu(100). J. Vac. Sci. Technol. A11, 1914 (1993). 134. Y. J. Chabal, A. L. Harris, K. Raghavachari, and J. C. Tully, Infrared Spectroscopy of H-Terminated Silicon Surfaces. Int. J. Mod. Phys. B7, 1031 (1993). 135. M. Head-Gordon and J. C. Tully, Electric Field Effects on Chemisorption and Vibrational Relaxation of CO on Cu(100). Chem. Phys. 175, 37 (1993). 136. J. C. Tully, The Dynamics of Adsorption and Desorption. Surf. Sci. 299/300, 667 (1994). 137. D. P. Masson, T. F. Hanisco, W. L. Nichols, C. Yan, A. C. Kummel, and J. C. Tully, Velocity Selective Angular Momentum Orientation in Gas-Surface Scattering. J. Chem. Phys. 101, 3341 (1994). 138. S. Hammes-Schiffer and J. C. Tully, Proton Transfer in Solution: Molecular Dynamics with Quantum Transitions. J. Chem. Phys. 101, 4657 (1994). 139. C. Springer, M. Head-Gordon, and J. C. Tully, Simulations of Femtosecond Laser-Induced Desorption of CO from Cu(100). Surf. Sci. 320, L57 (1994). 140. S. Hammes-Schiffer and J. C. Tully, Vibrationally Enhanced Proton Transfer. J. Phys. Chem. 99, 5793 (1995). 141. S. Hammes-Schiffer and J. C. Tully, Nonadiabatic Transition State Theory and Multiple Potential Energy Surface Molecular Dynamics with Infrequent Events. J. Chem. Phys. 103, 8528 (1995).

7972 J. Phys. Chem. B, Vol. 106, No. 33, 2002 142. M. Head-Gordon and J. C. Tully, Molecular Dynamics with Electronic Frictions. J. Chem. Phys. 103, 10137 (1995). 143. J. A. Stinnett, R. J. Madix, and J. C. Tully, Stochastic Simulations of the Trapping of Ethane on Pt(111) from a Realistic Potential: The Roles of Energy Transfer Processes and Surface Corrugation. J. Chem. Phys. 104, 3134 (1996). 144. C. T. Rettner, D. J. Auerbach, J. C. Tully, and A. W. Kleyn, Chemical Dynamics at the Gas-Surface Interface. J. Phys. Chem. 100, 13021 (1996). 145. J. C. Tully, Nonadiabatic Dynamics. In Modern Methods for Multidimensional Dynamics Computations in Chemistry, Ed., D. L. Thompson, World Scientific Publications, Singapore, p 34 (1998). 146. D. Kohen, J. C. Tully, and F. H. Stillinger, Modeling the Interaction of Hydrogen with Silicon Surfaces. Surf. Sci. 397, 225 (1998). 147. Y. Yao, N. H. Tolk, J. C. Tully, et al., New Molecular Collisional Interaction Effect in Low-Energy Sputtering. Phys. ReV. Lett. 81, 550 (1998). 148. J. T. Kindt, J. C. Tully, M. Head-Gordon, and M. A. Gomez, Electron-Hole Pair Contributions to Scattering, Sticking and Surface Diffusion: CO on Cu(100). J. Chem. Phys. 109, 3629 (1998). 149. J. C. Tully, Mixed Quantum-Classical Dynamics: MeanField and Surface-Hopping. In Classical and Quantum Dynamics in Condensed Phase Simulations, Eds., B. J. Berne, G. Ciccotti, and D. F. Coker, World Scientific, Singapore, p 48 (1998).

150. D. Kohen, F. H. Stillinger, and J. C. Tully, Model Studies of Nonadiabatic Dynamics. J. Chem. Phys. 109, 4713 (1998). 151. J. C. Tully, Mixed Quantum-Classical Dynamics. Faraday Discuss. Chem. Soc. 110, 407 (1998). 152. D. S. Sholl and J. C. Tully, A Generalized SurfaceHopping Method. J. Chem. Phys. 109, 7702 (1998). 153. O. V. Prezhdo, J. T. Kindt, and J. C. Tully, Perturbed ground-state method for electron transfer. J. Chem. Phys. 111, 7818 (1999). 154. J. C. Tully, “M. Born and R. Oppenheimer, Perspective on ‘Zur Quantentheorie der Molekeln’ [Annalen der Physik 84, 457 (1927)]”, Theor. Chem. Acc. 103, 173 (2000). 155. J. T. Kindt and J. C. Tully, Simulations of collisioninduced absorption of hydrogen on Ni(111). J. Chem. Phys. 111, 11060 (1999). 156. J. C. Burant and J. C. Tully, Nonadiabatic dynamics via the classical limit Schrodinger equation. J. Chem. Phys. 112, 6097 (2000). 157. J. C. Tully, Chemical Dynamics at Metal Surfaces. Annu. ReV. Phys. Chem. 51, 153 (2000). 158. L. J. LaBerge and J. C. Tully, A rigorous procedure for combining molecular dynamics and Monte Carlo simulation algorithms. Chem. Phys. 260, 183 (2000). 159. J. T. Kindt and J. C. Tully, Dynamical corrugation: simulations of the sticking of CO on Cu(100). Surf. Sci. 477, 149 (2001).