Born-Oppenheimer direct dynamics classical trajectory simulations

Reviews in Computational Chemistry

Volumn 19, Issue , 2003, Pages 79-146

  Sun, Lipeng ^a   Hase, William L ^a  

^a WAYNE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0142215212     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: 10.1002/0471466638.ch3     Document Type: Review

References (242)

1. 3.
2. N. C. Biais and D. L. Bunker, J. Chem. Phys., 37, 2713 (1962). Monte Carlo Calculation. II. The Reaction of Alkali Atoms with Methyl Iodide.
3. D. L. Bunker, Meth. Comput. Phys., 10, 287 (1971). Classical Trajectory Methods.
4. L. M. Raff and D. L. Thompson, in Theory of Chemical Reaction Dynamics, Vol. III, M. Baer, Ed., Chemical Rubber, Boca Raton, FL, 1985, p. 1.
5. H. Goldstein, Classical Mechanics, Addison-Wesley, London, 1950.
6. E. B. Wilson Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955, p. 307.
7. W. L. Hase, R. J. Duchovic, X. Hu, A. Komornicki, K. F. Lim, D.-H. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, A. Varandas, H. Wang, and R. J. Wolf, Quantum Chem. Program Exchange, 16, 671 (1996). Venus.
8. D. M. Hirst, Potential Energy Surfaces: Molecular Structure and Reaction Dynamics, Taylor and Francis, London, 1985, p. 112.
9. 2→HD+H Reaction on the BKMP2 Potential Energy Surface;
10. 3 Potential Energy Surfaces;
11. E. Wrede, L. Schnieder, K. H. Welge, F. J. Aoiz, L. Bañares, J. F. Castillo, B. Martínez-Haya, and V. J. Herrero, J. Chem. Phys., 110, 9971 (1999). The Dynamics of the Hydrogen Exchange Reaction at 2.20 eV Collision Energy: Comparison of Experimental and Theoretical Differential Cross Sections;
12. 2 Reaction Ranging in Quality from Double-Zeta to the Complete Basis Set Limit.
13. 2→HF+ H Reaction;
14. 2 → HF + H Reaction;
15. 2P) Atom.
16. 2 Reaction;
17. 2 Reaction. II. Classical Trajectory Calculations on an Ab Initio Potential for Temperatures Between 300 and 5000 K.
18. H. Werner, C. Bauer, P. Rosmus, H. Keller, M. Stumpf, and R. Schinke, J. Chem. Phys., 102, 3593 (1995). The Unimolecular Dissociation of HCO: I. Oscillations of Pure CO Stretching Resonance Widths.
19. 5 Potential Energy Surface.
20. N2 Nucleophilic Substitution.
21. - Reaction.
22. 3Cl Nucleophilic Substitution.
23. I. S. Y. Wang and M. Karplus, J. Am. Chem. Soc., 95, 8160 (1973). Dynamics of Organic Reactions.
24. K. Bolton, W. L. Hase, and G. H. Peslherbe, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, D. L. Thompson, Ed., World Scientific, London, 1998, p. 143.
25. R. Car and M. Parrinello, Phys. Rev. Lett., 55, 2471 (1985). Unified Approach for Molecular Dynamics and Density Functional Theory.
26. A. Warshel and M. Karplus, Chem. Phys. Lett., 32, 11 (1975). Semiclassical Trajectory Approach to Photoisomerization.
27. -.
28. A. Warshel and M. Karplus, J. Am. Chem. Soc., 94, 5612 (1972). Calculation of Ground and Excited State Potential Surfaces of Conjugated Molecules. I. Formulation and Parametrization.
29. H. B. Schlegel and M. J. Frisch, in Theoretical and Computational Models for Organic Chemistry, J. S. Formosinho, I. G. Csizmadia, and L. G. Arnaut, Eds., Kluwer Academic, the Netherlands, NATO-ASI Series C339, 1991, p. 5
30. M. C. Zerner, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley, NY, 1991, 313. Semiempirical Molecular Orbital Methods.
31. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc., 99, 4907 (1977). Ground States of Molecules.
32. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen.
33. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc., 107, 3902 (1985). The Development and Use of Quantum-Mechanical Models. 76. AM1-A New General-Purpose Quantum Mechanical Molecular-Model.
34. J. J. P. Stewart, J. Comput. Chem., 12, 320 (1991). Optimization of Parameters for Semiempirical Methods 3. Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb and Bi.
35. W. Thiel, Program MNDO97, Univ. Zurich, Zurich, Switzerland, 1997.
36. J. J. P. Stewart, J. Comput. Chem., 12, 320 (1991). Optimization of Parameters for Semi-empirical Methods. III. Extension of PM3 to Be, Mg, Zn, Ga, Ge, As, Se, Cd, In, Sn, Sb, Te, Hg, Tl, Pb and Bi.
37. W. Thiel and A. A. Voityuk, J. Phys. Chem., 100, 616 (1996). Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group.
38. A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Phys. Chem., 95, 4618 (1991). Direct Dynamics Calculations with NDDO (Neglect of Diatomic Differential Overlap) Molecular Orbital Theory with Specific Reaction Parameters.
39. G. H. Peslherbe and W. L. Hase, J. Chem. Phys., 104, 7882 (1996). Semiempirical MNDO, AMI, and PM3 Direct Dynamics Trajectory Studies of Formaldehyde Unimolecular Dissociation.
40. 2 + CO Dissociation.
41. 2 + CO.
42. C. Doubleday, Jr., K. Bolton, G. H. Peslherbe, and W. L. Hase, J. Am. Chem. Soc., 118, 9922 (1996). Direct Dynamics Simulation of the Lifetime of Trimethylene.
43. 3P) Reaction with an Alkyl Thiolate Self-Assembled Monolayer.
44. S. F. Boys, Proc. Roy. Soc. London A, 201, 125 (1950). Electronic Wave Functions II. A Calculation for the General State of the Beryllium Atom.
45. H.-J. Werner and W. Meyer, J. Chem. Phys., 74, 5794 (1981). A Quadratically Convergent MCSCF Method for the Simultaneous-Optimization of Several States.
46. + States of LiF.
47. B. Roos, D. Taylor, and P. E. M. Siegbahn, Chem. Phys., 48, 157 (1980). A Complete Active Space SCF Method (CASSCF) Using a Density Matrix Formulated SUPER-CI Approach.
48. 2.
49. P. J. Knowles, G. J. Sexton, and N. C. Handy, Chem. Phys., 72, 337 (1982). Studies Using the CASSCF Wave Function.
50. R. J. Bartlett, J. Phys. Chem., 93, 1697 (1989). Coupled-Cluster Approach to Molecular Structure and Spectra: A Step Toward Predictive Quantum Chemistry.
51. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys., 87, 5968 (1987). Quadratic Configuration Interaction. A General Technique for Determining Electron Correlation Energies.
52. H. J. Werner and P. J. Knowles, J. Chem. Phys., 89, 5803 (1988). An Efficient Internally Contracted Multiconfiguration-Reference Configuration Interaction Method.
53. P. J. Knowles and H. J. Werner, Chem. Phys. Lett., 145, 514 (1988). An Efficient Method for the Evaluation of Coupling Coefficients in Configuration Interaction Calculations.
54. R. J. Bartlett, J. Chem. Phys., 62, 3258 (1975). Many-Body Perturbation Theory Applied to Electron Pair Correlation Energies. I. Closed-Shell First-Row Diatom Hydrides.
55. R. Krishnan and J. A. Pople, Int. J. Quantum. Chem., 14, 91 (1978). Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy.
56. N2 Reaction at High Reagent Translation Energy.
57. D. J. Mann and W. L. Hase, J. Am. Chem. Soc., 124, 3208 (2002). Ab Initio Direct Dynamics Study of Cyclopropyl Radical Ring-Opening.
58. P. Hohenberg and W. Kohn, Phys. Rev. B, 136, 864 (1964). Inhomogeneous Electron Gas.
59. W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133 (1965). Self-Consistent Equation Including Exchange and Correlation Effects.
60. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980). Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis.
61. A. D. Becke, Phys. Rev. A, 38, 3098 (1988). Density Functional Exchange Approximation with Correct Asymptotic Behavior.
62. A. D. Becke, J. Chem. Phys., 98, 5648 (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange.
63. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B, 37, 785 (1988). Development of the Colle-Salvetti Correlation Energy Formula into a Functional of Electron Density.
64. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 46, 6671 (1992). Atoms, Molecules, Solids and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation.
65. W. Yang, Phys. Rev. Lett., 66, 1438 (1991); Direct Calculation of Electron Density in Density Functional Theory.
66. S. Baroni and P. Giannozzi, Europhys. Lett., 17, 547 (1992). Towards Very Large Scale Electronic Structure Calculations.
67. A. F. Voter, J. D. Kress, and R. N. Silver, Phys. Rev. B, 53, 12733 (1996). Linear-Scaling Tight Binding from a Truncated-Moment Approach.
68. F. Mauri, G. Galli, and R. Car, Phys. Rev. B, 47, 9973 (1993). Orbital Formulation for Electronic Structure Calculation with Linear System Size Scaling.
69. P. Ordejón, D. Drabold, M. Grumbach, and R. M. Martin, Phys. Rev. B, 48, 14646 (1993). Unconstrained Minimization Approach for Electronic Calculations that Scales Linearly with System Size.
70. J. M. Pérez-Jordá and W. Yang, Chem. Phys. Lett., 241, 469 (1995). An Algorithm for 3D Numerical Integration that Scales Linearly with the Size of the Molecule.
71. L. Greengard and V. Rokhlin, J. Comput. Phys., 73, 325 (1987). A Fast Algorithm for Particle Simulations.
72. H. G. Petersen, D. Soelvason, J. W. Perram, and E. R. Smith, J. Chem. Phys., 101, 8870 (1994). The Very Fast Multipole Method.
73. D. M. York, T. S. Lee and W. Yang, J. Chem. Phys., 103, 1003 (1996). Parameterization and Efficient Implimentation of a Solvent Model for Linear-Scaling Semiempirical Quantum Mechanical Calculations of Biological Macromolecules.
74. J. M. Pérez-Jordá and W. Yang, J. Chem. Phys., 104, 8003 (1996). A Concise Redefinition of the Solid Spherical Harmonics and Its Use in Fast Multipole Methods.
75. W. Yang and J. M. Pérez-Jordá, in Encyclopedia of Computational Chemistry, N. L. Allinger, Ed., Wiley, New York, 1998, Vol. 2, p. 1496.
76. B. L. Holian and P. S. Lomdahl, Science, 280, 2085 (1998). Plasticity Induced by Shock Waves in Nonequilibrium Molecular-Dynamics Simulations;
77. Y. Yamaguchi and J. Gspann, Eur. Phys. J. D, 16, 103 (2001). Large-Scale Molecular Dynamics Simulations of High Energy Cluster Impact on Diamond Surface;
78. S. J. Zhou, D. M. Beazly, P. S. Lomdahl, and B. L. Holian, Phys. Rev. Lett., 78, 479 (1997). Large Scale Molecular Dynamics Simulations of Three-Dimensional Ductile Failure.
79. N2 Reactions in Aqueous Solution.
80. A. Warshel, Proc. Natl. Acad. Sci. (USA), 81, 444 (1984). Dynamics of Enzymatic Reactions.
81. J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem., 53, 467 (2002). Quantum Mechanical Methods for Enzyme Kinetics.
82. J. Gao and M. A. Thompson, Combined Quantum Mechanical and Molecular Mechanical Methods, American Chemical Society, Washington, DC, 1998.
83. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem., 11, 700 (1990). A Combined Quantum Mechanical and Molecular Mechanical Potential for Molecular Dynamics Simulations.
84. J. Aqvist and A. Warshel, Chem. Rev., 93, 2523 (1993). Simulation of Enzyme Reactions Using Valence Bond and Other Hybrid Quantum-Classical Approaches.
85. J. Gao, P. Amara, C. Alhambra, and M. J. Field, J. Phys. Chem. A, 102, 4714 (1998). A Generalized Hybrid Orbital (GHO) Method for the Treatment of Boundary Atoms in Combined QM/MM Calculations.
86. - Exchange and Gas Phase Protonation of Polyethers.
87. M. Eichinger, P. Tavan, J. Hutter, and M. Parrinello, J. Chem. Phys., 110, 10452 (1999). A Hybrid Method for Solutes in Complex Solvents: Density Functional Theory Combined with Empirical Force Fields.
88. Hypercube, Inc., Hyperchem User's Manual, Computational Chemistry, Hypercube Inc. Waterloo, Ontario, Canada, 1994.
89. A. Warshel and M. Levitt, J. Molec. Biol., 103, 227 (1976). Theoretical Studies of Enzymic Reactions: Dielectric, Electrostatic and Steric Stabilization of the Carbonium Ion in the Reaction of Lysozyme.
90. V. Thery, D. Rinaldi, and J.-L. Rivail, J. Comput. Chem., 15, 269 (1994). Quantum Mechanical Calculations on Very Large Molecular System: The Local Self-Consistent-Field Method.
91. G. Monard, M. Loos, V. Thery, K. Baka, and J.-L. Rivail, Int. J. Quantum Chem., 58, 153 (1996). Hybrid Classical Quantum Force Field for Modeling Very Large Molecules.
92. X. Assfeld and J.-L. Rivail, Chem. Phys. Lett., 263, 100 (1996). Quantum Chemical Computations on Parts of Large Molecules: The Ab Initio Local Self Consistent Field Method.
93. R. B. Murphy, D. M. Philipp, and R. A. Friesner, Chem. Phys. Lett., 321, 113 (2000). Frozen Orbital QM/MM Methods for Density Functional Theory.
94. P. Amara, M. J. Field, C. Alhambra, and J. Gao, Theor. Chem. Acc., 104, 336 (2000). The Generalized Hybrid Orbital Method for Combined Quantum Mechanical/Molecular Mechanical Calculations: Formulation and Tests of the Analytical Derivitives.
95. Y. Zhang, T. Lee, and W. Yang, J. Chem. Phys., 110, 46 (1999). A Pseudobond Approach to Combining Quantum Mechanical and Molecular Mechanical Methods.
96. I. Antes and W. Thiel, in Combined Quantum Mechanical and Molecular Mechanical Methods, J. Gao, and M. A. Thompson, Eds., ACS Symp. Series Vol. 712, ACS, Washington, DC, 1998, p. 50.
97. I. Antes and W. Thiel, J. Phys. Chem., 103, 9290 (1999). Adjusted Connection Atoms for Combined Quantum Mechanical and Molecular Mechanical Methods.
98. I. B. Bersuker, M. K. Leong, J. E. Boggs, and R. S. Pearlman, Int. J. Quantum Chem., 63, 1051 (1997). A Method of Combined Quantum Mechanical (QM) Molecular Mechanics (MM) Treatment of Large Polyatomic Systems with Charge Transfer between the QM and MM Fragments.
99. M. S. Gordon, M. A. Freitag, P. Bandyopadhyay, J. H. Jensen, V. Kairys, and W. J. Stevens, J. Phys. Chem. A, 105, 293 (2001). The Effective Fragment Potential Method: A QM-Based MM Approach to Modeling Environmental Effects in Chemistry.
100. J. E. Adams and R. M. Stratt, J. Chem. Phys., 93, 1332 (1990). Instantaneous Normal Mode Analysis as a Probe of Cluster Dynamics.
101. W. H. Miller, W. L. Hase, and C. L. Darling, J. Chem. Phys., 91, 2863 (1989). A Simple Model for Correcting the Zero Point Energy Problem in Classical Trajectory Simulations of Polyatomic Molecules.
102. K. Bolton and W. L. Hase, in Encyclopedia of Computational Chemistry, N. L. Allinger, Ed., Wiley, New York, 1998, p. 1347.
103. S. K. Gray, D. W. Noid, and B. G. Sumpter, J. Chem. Phys., 101, 4062 (1994). Symplectic Integrators for Large Scale Molecular Dynamics Simulations: A Comparison of Several Explicit Methods.
104. L. Verlet, Phys. Rev., 159, 98 (1967). Computer "Experiments" on Classical Fluids. I. Thermaldynamical Properties of Lennard-Jones Molecules.
105. T. Helgaker, E. Uggerud, and H. Jensen, Chem. Phys. Lett., 173, 145 (1990). Integration of the Classical Equations of Motion on Ab Initio Molecular Potential Energy Surfaces Using Gradients and Hessians: Application to Translational Energy Release upon Fragmentation;
106. 2. Translational Energy Release from Ab Initio Trajectory Calculations.
107. 3 Dissociation.
108. J. M. Millam, V. Bakken, W. Chen, W. L. Hase, and H. B. Schlegel, J. Chem. Phys., 111, 3800 (1999). Ab Initio Classical Trajectories on the Born-Oppenheimer Surface: Hessian-Based Integrators Using Fifth-Order Polynomial and Rational Function Fits.
109. V. Bakken, J. M. Millam, and H. B. Schlegel, J. Chem. Phys., 111, 8773 (1999). Ab Initio Classical Trajectories on the Born-Oppenheimer Surface: Updating Methods for Hessian-Based Integrators.
110. G. H. Peslherbe, H. Wang, and W. L. Hase, Adv. Chem. Phys., Vol. 105, Monte Carlo Methods in Chemical Physics, D. M. Ferguson, J. I. Siepmann, and D. G. Truhlar, Eds., Wiley, New York, 1999, p. 171.
111. W. L. Hase, in Encyclopedia of Computational Chemistry, Vol. 1, N. L. Allinger, Ed., Wiley, New York, 1998, p. 402.
112. 3NC in Particular.
113. M. C. Gutzwiller, Chaos in Classical and Quantum Mechanics, Springer-Verlag, New York, 1990.
114. D. L. Bunker, J. Chem. Phys., 40, 1946 (1964). Monte Carlo Calculations. IV. Further Studies of Unimolecular Dissociations.
115. T. Uzer and W. H. Miller, Phys. Rep., 199, 73 (1991). Theories of Intramolecular Vibrational Energy Transfer.
116. D. A. McQuarrie, Statistical Thermodynamics, Harper & Row, New York, 1973, p. 117.
117. J. M. Hammersley and D. C. Handscomb, Monte Carlo Methods, Metheun, London, 1964, p. 36.
118. H. W. Schranz, S. Nordholm, and G. Nyman, J. Chem. Phys., 94, 1487 (1991). An Efficient Microcanonical Sampling Procedure for Molecular Systems.
119. W. L. Hase and G. Buckcwski, Chem. Phys. Lett., 74, 284 (1980). Monte Carlo Sampling of a Microcanonical Ensemble of Classical Harmonic Oscillators.
120. 2 and Its Isotopic Variants.
121. 5*.
122. D. L. Bunker and E. A. Goring-Simpson, Faraday Discuss. Chem. Soc., 55, 93 (1973).
123. E. K. C. Lee, Acc. Chem. Res., 10, 319 (1977). Laser Photochemistry of Selected Vibronic and Rotational States.
124. D. M. Burland and G. W. Robinson, J. Chem. Phys., 51, 4548 (1969). Calculated Radiationless Transition Rates for Benzene and Deuterobenzene.
125. C. S. Sloane and W. L. Hase, J. Chem. Phys., 66, 1523 (1977). On the Dynamics of State Selected Unimolecular Reactions: Chloroacetylene Dissociation and Predissociation.
126. M. S. Child and L. Halonen, Adv. Chem. Phys., 57, 1 (1984). Overtone Frequencies and Intensities in the Local Mode Picture.
127. D.-H. Lu and W. L. Hase, J. Phys. Chem., 92, 3217 (1988). Classical Calculation of Benzene Overtone Spectra.
128. R. E. Wyatt and C. Iung, J. Chem. Phys., 98, 5191 (1993). Quantum Dynamics of Overtone Relaxation in Benzene. III. Spectra and Dynamics for Relaxation from CH(v = 3).
129. M. Topaler and N. Makri, J. Chem. Phys., 97, 9001 (1992). Multidimensional Path Integral Calculations with Quasiadiabatic Propagators: Quantum Dynamics of Vibrational Relaxation in Linear Hydrocarbon Chains.
130. D. W. Noid, M. L. Koszykowski, and R. A. Marcus, Ann. Rev. Phys. Chem., 32, 267 (1981). Quasi-Periodic and Stochastic-Behavior in Molecules.
131. L. Pauling and E. B. Wilson Jr., Introduction to Quantum Mechanics, McGraw-Hill, New York, 1935, p. 271;
132. L. D. Landau and E. M. Lifshitz, Quantum Mechanics, 2nd ed., Addison-Wesley, New York, 1965, p. 71.
133. R. D. Levine and R. B. Bernstein, Molecular Reaction Dynamics and Chemical Reactivity, Oxford Univ. Press, New York, 1987.
134. E. B. Wilson Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955, p. 285.
135. J. M. Bowman, A. Kupperman, and G. C. Schatz, Chem. Phys. Lett., 19, 21 (1973). Quantum Initial Conditions in Quasi-Classical Trajectory Calculations.
136. W. H. Miller, Acc. Chem. Res., 9, 306 (1976). Importance of Nonseparability in Quantum Mechanical Transition State Theory.
137. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res., 13, 440 (1980). Variational Transition State Theory.
138. J. C. Keck, Adv. Chem. Phys., 13, 85 (1967). Variational Theory of Reaction Rates;
139. J. B. Anderson, J. Chem. Phys., 58, 4684 (1973). Statistical Theories of Chemical Reactions. Distributions in the Transition Region.
140. W. H. Miller, J. Chem. Phys., 61, 1823 (1974). Quantum Mechanical Transition State Theory and a New Semiclassical Model for Reaction Rate Constants.
141. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, Vol. 4, M. Baer, Ed., CRC Press, Boca Raton, Fl., 1985, p. 65;
142. D. G. Truhlar and B. C. Garrett, Faraday Discuss. Chem. Soc., 84, 464 (1987).
143. T. Baer and W. L. Hase, Unimolecular Reaction Dynamics. Theory and Experiment, Oxford Univ. Press, New York, 1996.
144. W. L. Hase, in Encyclopedia of Chemical Physics and Physical Chemistry, Vol. 1, Fundamentals, J. H. Moore and N. D. Spencer, Eds., Institute of Physics, Philadelphia, 2001, p. 865.
145. C. Doubleday, Jr., K. Bolton, G. H. Peslherbe, and W. L. Hase, J. Am. Chem. Soc., 118, 9922 (1996). Direct Dynamics Simulation of the Lifetime of Trimethylene.
146. A. H. Zewail, Science, 242, 1645 (1988). Laser Femtochemistry.
147. 2 Reaction.
148. J. M. Haile, Molecular Dynamics Simulation, Wiley, New York, 1992.
149. D. Frenkel and B. Smit, Understanding Molecular Simulation, Academic Press, New York, 1996.
150. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids, Oxford Univ. Press, New York, 1987.
151. M. D. Perry and L. M. Raff, J. Phys. Chem., 98, 4375 (1994). Theoretical Studies of Elementary Chemisorption Reactions on an Activated Diamond Ledge Surface.
152. K. Song, P. de Sainte Claire, W. L. Hase, and K. C. Hass, Phys. Rev. B, 52, 2949 (1995). Comparison of Molecular Dynamics and Variational Transition State Theory Calculations of the Rate Constant for H-atom Association with the Diamond {111} Surface.
153. T.-Y. Yan and W. L. Hase, J. Phys. Chem. B, 106, 8029 (2002). Comparisons of Models for Simulating Energy Transfer in Ne-Atom Collisions with an Alkyl Thiolate Self-Assembled Monlayer.
154. O. Meroueh and W. L. Hase, Phys. Chem. Chem. Phys., 3, 2306 (2001). Effect of Surface Stiffness on the Efficiency of Surface-Induced Dissociation.
155. Advances in Classical Trajectory Methods, Vol. 3, Comparisons of Classical and Quantum Dynamics, W. L. Hase, Ed., JAI Press, London, 1998.
156. F. J. Aoiz, L. Bañares, and V. J. Herrero in Ref. 142, p. 121.
157. 5 Rate Constant.
158. 2 + H.
159. D. G. Truhlar, A. D. Isaacson, R. T. Skodje, and B. C. Garrett, J. Phys. Chem., 86, 2252 (1982). Incorporation of Quantum Effects in Generalized- Transition-State Theory.
160. 2: Why Quantum Dynamics Appears to Be More Vibrationally Adiabatic than Classical Dynamics.
161. D.-H. Lu and W. L. Hase, Chem. Phys. Lett., 142, 187 (1987). Quasiclassical Trajectory Study of the n=3 Overtone State of Benzene.
162. W. L. Hase and D. G. Buckowski, J. Comput. Chem., 3, 335 (1982). Dynamics of Ethyl Radical Decomposition. 2. Applicability of Classical Mechanics to Large-Molecule Unimolecular Reaction Dynamics.
163. 3Cl Cl Association.
164. D.-H. Lu and W. L. Hase, J. Chem. Phys., 91, 7490 (1989). Classical Mechanics of Intramolecular Vibrational Energy Flow in Benzene. V. Effect of Zero-Point Energy Motion.
165. N2 Reactions.
166. R. B. Shirts and W. P. Reinhardt, J. Chem. Phys., 77, 5204 (1982). Approximate Constant of Motion for Classical Chaotic Viabrational Dynamics. Vague Tori, Semiclassical Quantitization, and Classical Intramolecular Energy Flow.
167. G. Z. Ezra, in Advances in Classical Trajectory Methods, Vol. 3, Comparisons of Classical and Quantum Dynamics, W. L. Hase, Ed., JAI, Press, London, 1998. p. 35.
168. R. E. Wyatt, C. Iung, and L. Leforestier, J. Chem. Phys., 97, 3477 (1992). Quantum Dynamics of Overtone Relaxation in Benzene. II. 16-Mode Model for Relaxation from CH(v = 3).
169. R. H. Page, Y. R. Shen, and Y. T. Lee, Phys. Rev. Lett., 59, 1293 (1987). Highly Resolve Spectra of Local Modes of Benzene.
170. 3F Reaction.
171. 3F + H Product Energy Distributions.
172. S. L. Debbert, B. K. Carpenter, D. A. Hrovat, and W. T. Borden, J Am. Chem. Soc., 124, 7896 (2002). The Iconoclastic Dynamics of the 1,2,6-Heptatriene Rearrangement.
173. J. F. Arenas, I. López-Tocón, J. C. Otero, and J. Soto, J. Am. Chem. Soc., 124, 1728 (2002). Carbene Formation in Its Lower Singlet State from Photoexcited 3H-Diazirine or Diazomethane. A Combined CASPT2 and Ab Initio Direct Dynamics Trajectory Study.
174. C. Doubleday, Jr., G. Li, and W. L. Hase, Phys. Chem. Chem. Phys., 4, 304 (2002). Dynamics of the Biradical Mediating Vinylcyclopropane-Cyclopentene Rearrangement.
175. C. Doubleday, Jr., J. Phys. Chem. A., 105, 63333 (2001). Mechanism of the Vinylcyclopropane-Cyclopentene Rearrangement Studied by Quasiclassical Direct Dynamics.
176. E. Martínez-Núñez, C. M. Estévez, J. R. Flores, and S. A. Vázquez, Chem. Phys. Lett., 348, 81 (2001). Product Energy Distributions for the Four-Center HF Elimination from 1,1-Difluoroethylene. A Direct Dynamics Study.
177. 2 Elimination from 2,5-Dihydrofuran.
178. D. J. Mann and W. L. Hase, Phys. Chem. Chem. Phys., 3, 4376 (2001). Direct Dynamics Simulations of the Oxidation of a Single Wall Carbon Nanotube.
179. S. Carter, J. M. Bowman, and B. J. Braams, Chem. Phys. Lett., 342, 636 (2001). On Using Low-Order Hermite Interpolation in 'Direct Dynamics' Calculations of Vibrational Energies Using the Code 'MULTIMODE'.
180. 3 + O Reactions.
181. E. Martínez-Núñez, and S. A. Vázquez, Chem. Phys. Lett., 332, 583 (2000). Three-Center vs. Four-Center HF Elimination from Vinyl Fluoride: A Direct Dynamics Study.
182. 3Cl: A Full Dimensional Ab Initio Direct Dynamics Study.
183. n (n = 3, 4 and 6).
184. + Ion.
185. E. Martínez-Núñez, A. Peña-Gallego, R. Rodríguez-Fernández, and S. A. Vázquez, Chem. Phys. Lett., 324, 88 (2000). Direct Dynamics Simulation of the Methanethiol Cation Decomposition.
186. g).
187. J. N. Harvey and M. Aschi, Phys. Chem. Chem. Phys., 1, 5555 (1999). Spin-Forbidden Dehydrogenation of Methoxy Cation: A Statistical View.
188. A. Shimizu, H. Tachikawa, and M. Inagaki, Solid State Ionics, 127, 157 (2000). Dynamics of Hydrogen and Muonium Atoms Trapped in Diamond Crystal.
189. K. Bolton, W. L. Hase, and C. Doubleday, Jr., J. Phys. Chem. B, 103, 3691 (1999). A QM/MM Direct Dynamics Trajectory Investigation of Trimethylene Decomposition in an Argon Bath.
190. F. Eckert and H. Werner, Chem. Phys. Lett., 302, 208 (1999). Local Interpolation of Ab Initio Potential Energy Surfaces for Direct Dynamics Studies of Chemical Reactions.
191. -: Dynamics of Near-Collinear Collision.
192. J. A. Berson, L. D. Pederson, and B. K. Carpenter, J. Am. Chem. Soc., 98, 122 (1976). Thermal Stereomutation of Cyclopropanes.
193. J. E. Baldwin, S. J. Cianciosi, D. A. Glenar, G. J. Hoffman, I. Wu, and D. K. Lewis, J. Am. Chem. Soc., 114 (1992). Kinetics of Thermal Geometric Isomerizations of Three Sets of Isotopically Labeled Cyclopropanes Followed by Tunable Diode Laser Spectroscopy.
194. C. Doubleday, Jr., J. Phys. Chem., 100, 3520 (1996). Lifetime of Trimethylene Calculated by Variational Unimolecular Rate Theory.
195. C. Doubleday, Jr., K. Bolton, G. H. Peslherbe, and W. L. Hase, J. Am. Chem. Soc., 118, 9992 (1996). Direct Dynamics Simulation of the Lifetime of Trimetylene.
196. C. Doubleday, Jr., K. Bolton, and W. L. Hase, J. Am. Chem. Soc., 119, 5251 (1997). Direct Dynamics Simulation of the Stereomutation of Cyclopropane;
197. C. Doubleday, Jr., K. Bolton, and W. L. Hase, J. Phys. Chem. A, 102, 3648 (1998). Direct Dynamics Quasiclassical Trajectory Study of the Thermal Stereomutations of Cyclopropane.
198. K. Bolton, W. L. Hase, and C. Doubleday, Jr., Ber. Bunsen-Ges. Phys. Chem., 101, 414 (1997). Isomerisation of Deuterated Cyclopropanes-the Possibility for Stereochemical Control.
199. D. A. Hrovat, S. Fang, W. T. Borden, and B. K. Carpenter, J. Am. Chem. Soc., 119, 5253 (1997). Investigation of Cyclopropane Stereomutation by Quasiclassical Trajectories on an Analytical Potential Energy Surface.
200. N2 Nucleophilic Substitution.
201. M. L. Chabinyc, S. L. Craig, C. K. Regan, and J. I. Brauman, Science, 279, 1882 (1998). Gas-Phase Ionic Reactions: Dynamics and Mechanism of Nucleophilic Displacement.
202. N2 Mechanism, Wiley, New York, 1992.
203. C. R. Moylan and J. I. Brauman, in Advances in Classical Trajectory Methods, Vol. 2, W. L. Hase, Ed., JAI Press, New York, 1994, p. 95.
204. W. L. Hase, H. Wang, and G. H. Peslherbe, in Advances in Gas-Phase Ion Chemistry, Vol. 3, N. G. Adams and L. M. Babcock, Eds., JAI Press, New York, 1998, p. 125.
205. 3Br: Experimental Evidence for Nonstatistical Behavior?
206. -: A Guided Ion Beam Study.
207. N2 Reaction.
208. 3Y) in the Gas Phase.
209. N2 Reactions.
210. N2 Nucleophilic Substitution.
211. -.
212. 3Cl Complex: Two-Mode Quantum Calculations on a Coupled-Cluster [CCSD(T)] Potential Energy Surface.
213. N2 Reaction of Chloride with Chloromethane.
214. 3Cl.
215. 3Cl: Results of Large-Scale Coupled Cluster Calculations.
216. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keither, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacoombe, M.; Gille, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A., Gaussian98, Gaussian, Inc.: Pittsburgh, PA, 1998.
217. 3Cl System.
218. 2).
219. J. W. Larson and T. B. McMahon, J. Am. Chem. Soc., 105, 2944 (1983). Strong Hydrogen Bonding in Gas-Phase Anions. An Ion Cyclotron Resonance Determination of Fluoride Binding Energetics to Broensted Acids from Gas-Phase Fluoride Exchange Equilibrium Measurements.
220. N2 Reaction that Avoids Its Deep Potential Energy Minimum.
221. M. A. Mabud, M. J. Gekrey, and R. G. Cooks, Int. J. Mass. Spectrom. Ion Process., 67, 285 (1985). Surface-Induced Dissociation of Molecular-Ions.
222. J. Laskin, E. Denisov, and J. Futrell, J. Phys. Chem. B, 105, 1895 (2001). Comparative Study of Collision-Induced and Surface-Induced Dissociation. 2. Fragmentation of Small Alanine-Containing Peptides in FT-ICR MS.
223. R. A. J. O'Hair, P. S. Broughton, M. L. Styles, B. T. Frink, and C. M. Hadad, J. Am. Mass. Spectrom., Soc. 11, 687 (2000). The Fragmentation Pathways of Protonated Glycine: A Computational Study.
224. J. S. Klassen and P. Kebarle, J. Am. Chem. Soc., 119, 6552 (1997). Collision-Induced Dissociation Threshold Energies of Protonated Glycine, Glycinamide, and Some Small Related Peptides and Peptide Amino Amides.
225. O. Meroueh, Y. Wang, and W. L. Hase, J. Phys. Chem. A, 106, 9983 (2002). Direct Dynamics Simulations of Collision- and Surface-Induced Dissociation of N-Protonated Glycine. Shattering Fragmentation.
226. B. Balta, M. Basma, V. Aviyente, C. Zhu, and C. Lifshitz, Int. J. Mass Spectrom., 201, 69 (2000). Structures and Reactivity of Gaseous Glycine and Its Derivatives.
227. K. C. Hass, M. A. Tamor, T. R. Anthony, and W. F. Banholzer, Phys. Rev. B, 45, 7171 (1992). Lattice-Dynamics and Raman-Spectra of Isotopically Mixed Diamond.
228. O. Meroueh and W. L. Hase, J. Am. Chem. Soc., 124, 1524 (2002). Dynamics of Energy Transfer in Peptide-Surface Collisions.
229. J. C. Tully and P. K. Preston, J. Chem. Phys., 55, 562 (1971). Trajectory Surface Hopping Approach to Nonadiabatic Molecular Collisions.
230. J. C. Tully, in Dynamics of Molecular Collisions, Part B, W. H. Miller, Ed., Plenum Press, New York, 1975, p. 217.
231. J. C. Tully, J. Chem. Phys., 93, 1061 (1990). Molecular Dynamics with Electron Transitions.
232. 2(v',i',θ)
233. M. D. Hack and D. G. Truhlar, J. Phys. Chem. A, 104, 7917, (2000). Nonadiabatic Trajectories at an Exhibition.
234. M. Ben-Nun and T. J. Martínez, Adv. Chem. Phys., 121, 439 (2002). Ab Initio Quantum Molecular Dynamics.
235. M. Ben-Nun, J. Quenneville, and T. J. Martínez, J. Phys. Chem., 104, 5161 (2000). Ab Initio Multiple Spawning: Photochemistry from First Principles Quantum Molecular Dynamics.
236. M. Ben-Nun and T. J. Martínez, J. Chem. Phys., 112, 6113 (1999). A Multiple Spawning Approach to Tunneling Dynamics.
237. A. E. Cárdenas, R. Krems, and R. D. Coalson, J. Phys. Chem. A, 103, 9469 (1999). Semiclassical Wave Packet Dynamics with Electronic Structure Computed on the Fly: Application to Photophysics of Electronic Excited States in Condensed Phase.
238. E. J. Heller, Acc. Chem. Res., 14, 368 (1981). The Semiclassical Way to Molecular Spectroscopy.
239. E. J. Heller, J. Chem. Phys., 62, 1544 (1975). Time Dependent Approach to Semiclassical Dynamics.
240. E. J. Heller, J. Chem. Phys., 75, 2923 (1981). Frozen Gaussian: A Very Simple Semiclassical Approximation.
241. E. Deumens, A. Diz, R. Longo, and Y. Öhrn, Rev. Mod. Phys., 66, 917 (1994). Time-Dependent Theoretical Treatments of the Dynamics of Electrons and Nuclei in Molecular Systems.
242. E. Deumens and Y. Öhrn, J. Chem. Soc. Faraday Trans., 93, 919 (1997). Wavefunction Phase Space. An Approach to the Dynamics of Molecular Systems.