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The Reaction Path in Chemistry: Current Approaches and Perspectives pp 229–255Cite as

Direct Dynamics Method for the Calculation of Reaction Rates

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Part of the book series: Understanding Chemical Reactivity ((UCRE,volume 16))

Abstract

Accurate quantum dynamics calculations for atom-diatom reactions have advanced to the stage where the nuclear-motion Schrödinger equation can be solved essentially exactly for a given potential energy surface [ 1]. For example, we recently reported accurate quantum mechanical rate constants for the reaction D + H2 → HD + H over a wide temperature range [2]. In this case the potential energy surface is very well known, and the dynamical results for the most accurate potential energy surface [3] agree with experiment [4] within 12% (maximum deviation) over the 200-900K temperature interval, with slightly large errors at higher T (16% at 1300 K, 22% at 1500 K). This is quite satisfying for a totally ab initio calculation of a chemical reaction rate.

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References

  1. D. G. Truhiar, D. W. Schwenke, and D. J. Kouri, J. Phys. Chem. 94, 7346 (1990).

    Article  Google Scholar 

  2. D. E. Manolopoulos and R. E. Wyatt, J. Chem. Phys. 92, 810 1990 ( .)

    Article  CAS  Google Scholar 

  3. W. H. Miller, Annu. Rev. Phys. Chem. 41, 245 (1991).

    Article  Google Scholar 

  4. J. M. Launay, Theor. Chim. Acta 79, 183 (1991).

    Article  CAS  Google Scholar 

  5. R. T Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys. 99, 9310 (1993).

    Article  CAS  Google Scholar 

  6. S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, J. Phys. Chem. 98, 8000 (1994).

    Article  CAS  Google Scholar 

  7. A. J. C. Varandas, F. B. Brown, C. A. Mead, D. G. Truhlar, and N. C. Biais, J. Chem. Phys. 86, 6258 (1987).

    Article  CAS  Google Scholar 

  8. J. V. Michael and J. R. Fisher, J. Phys. Chem. 94, 3318 (1990).

    Article  CAS  Google Scholar 

  9. B. C. Garrett, D. G. Truhlar, A. J. C. Varandas, and N. C. Blais, Int. J. Chem. Kinet. 18, 1065 (1986).

    Article  CAS  Google Scholar 

  10. M. M. Kreevoy and D. G. Truhlar, in Investigation of Rates and Mechanisms of Reaction, 4th edition, C. F. Bernasconi (ed.), John Wiley & Sons, New York, 1986, Pt. I, p. 13.

    Google Scholar 

  11. D. G. Truhlar and B. C. Garrett, J. Chim. Phys. 84, 365 (1987).

    Google Scholar 

  12. S. C. Tucker and D. G. Truhlar, in New Theoretical Concepts for Understanding Organic Reactions, J. Bertran and I. G. Csizmadia (eds.), Kluwer, Dordrecht, 1989, p. 291.

    Chapter  Google Scholar 

  13. S. C. Tucker and D. G. Truhlar, J. Amer. Chem. Soc. 112, 3347 (1990).

    Article  CAS  Google Scholar 

  14. Y.-P. Liu, G. C. Lynch, T. N. Truong, D.-h. Lu, D. G. Truhlar, and B. C. Garrett, J. Amer. Chem. Soc. 115, 2408 (1993).

    Article  CAS  Google Scholar 

  15. S. E. Wonchoba and D. G. Truhlar, J. Chem. Phys. 99, 9637 (1993).

    Article  CAS  Google Scholar 

  16. V. S. Melissas and D. G. Truhlar, J. Phys. Chem. 98, 875 (1994).

    Article  CAS  Google Scholar 

  17. E. Wigner, J. Chem. Phys. 5, 720 (1937).

    Article  CAS  Google Scholar 

  18. J. Horiuti, Bull. Chem. Soc. Japan 13, 210 (1938).

    Article  Google Scholar 

  19. M. A. Eliason and J. O. Hirschfelder, J. Chem. Phys. 30, 1426 (1959).

    Article  CAS  Google Scholar 

  20. J. C. Keck, J. Chem. Phys. 32, 1035 (1960).

    Google Scholar 

  21. J. C. Keck, Advan. Chem. Phys. 13, 85 (1967).

    Article  Google Scholar 

  22. D. G. Truhlar, J. Chem. Phys. 53, 2041 (1970).

    Article  CAS  Google Scholar 

  23. A. Tweedale and K. J. Laidler, J. Chem. Phys. 53, 2045 (1970).

    Article  CAS  Google Scholar 

  24. G. W. Koeppl, J. Amer. Chem. Soc. 96, 6539 (1974).

    Article  CAS  Google Scholar 

  25. W. H. Miller, J. Chem. Phys. 61, 1823 (1974).

    Article  CAS  Google Scholar 

  26. B. C. Garrett and D. G Truhlar, J. Chem. Phys. 70, 1593 (1979).

    Article  CAS  Google Scholar 

  27. B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 1052 (1979).

    Article  CAS  Google Scholar 

  28. B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 1079 (1979).

    Article  CAS  Google Scholar 

  29. S. Glasstone, K. Laidler, and H. Eyring, The Theory of Rate Processes, McGraw-Hill, New York 1941.

    Google Scholar 

  30. K. J. Laidler, Chemical Kinetics, 3rd ed., Harper & Row, New York, 1987.

    Google Scholar 

  31. D. G. Truhlar, A. D. Isaacson, and B. C. Garrett, in Theory of Chemical Reaction Dynamics, M. Baer (ed.), CRC Press, Boca Raton, 1985, Vol. 4, p. 65.

    Google Scholar 

  32. D. G. Truhlar and B. C. Garrett, Accounts Chem. Res. 13, 440 (1980).

    Article  CAS  Google Scholar 

  33. I. Shavitt, J. Chem. Phys. 49, 4048 (1968).

    Article  CAS  Google Scholar 

  34. R. A. Marcus, J. Chem. Phys. 45, 4493 (1966).

    Article  CAS  Google Scholar 

  35. R. A. Marcus, J. Chem. Phys. 49, 2610 (1968).

    Article  CAS  Google Scholar 

  36. D. G. Truhlar and A. Kuppermann, J. Amer. Chem. Soc. 93, 1840 (1970).

    Google Scholar 

  37. D. G. Truhlar and A. Kuppermann, J. Chem. Phys. 56, 2232 (1972).

    Article  CAS  Google Scholar 

  38. K. Fukui, in The World of Quantum Chemistry, R. Daudel and B Pullman (eds.), Reidel, Dordrecht, 1974, p. 113.

    Chapter  Google Scholar 

  39. H. Eyring, J. Chem. Phys. 3, 107 (1935).

    Article  CAS  Google Scholar 

  40. E. P. Wigner, Z. Phys. Chem., Abt. B 19, 203 (1932).

    Google Scholar 

  41. D. C. Chatfield, R. S. Friedman, D. G. Truhlar, B. C. Garrett, and D. W. Schwenke, J. Amer. Chem. Soc. 113, 486 (1991).

    Article  CAS  Google Scholar 

  42. D. C. Chatfield, R. S. Friedman, D. G. Truhlar, and D. W. Schwenke, Faraday Discussions Chem. Soc. 91, 289 (1991).

    Article  CAS  Google Scholar 

  43. D. C. Chatfield, R. S. Friedman, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, J. Chem. Phys. 98, 342 (1993).

    Article  CAS  Google Scholar 

  44. D. C. Chatfield, R. S. Friedman, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. 96, 2414 (1992).

    Article  CAS  Google Scholar 

  45. B. C. Garrett and D. G. Truhlar, Proc. Natl. Acad. Sci. USA 76, 4755 (1979).

    Article  CAS  Google Scholar 

  46. Y.-P. Liu, D.-h. Lu, A. Gonzalez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Amer. Chem. Soc. 115, 7806 (1993).

    Article  CAS  Google Scholar 

  47. V. S. Melissas and D. G. Truhlar, J. Chem. Phys. 99, 1013 (1993).

    Article  CAS  Google Scholar 

  48. R. T. Skodje, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 77, 5955 (1982).

    Article  CAS  Google Scholar 

  49. B. C. Garrett, D. G. Truhlar, A. F. Wagner, and T. H. Dunning Jr., J. Chem. Phys. 76, 1380 (1982).

    Article  Google Scholar 

  50. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 81, 309 (1984).

    Article  CAS  Google Scholar 

  51. B. C. Garrett, N. Abusalbi, D. J. Kouri, and D. G. Truhlar, J. Chem. Phys. 83, 2252 (1985).

    Article  CAS  Google Scholar 

  52. B. C. Garrett, D. G. Truhlar, and G. C. Schatz, J. Amer. Chem. Soc. 108, 2876 (1986).

    Article  CAS  Google Scholar 

  53. G. C. Lynch, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 90, 3102 (1989); erratum: 91, 3280 (1989).

    Article  CAS  Google Scholar 

  54. B. C. Garrett, T. Joseph, T. N. Truong, and D. G. Truhlar, Chem. Phys. 136, 271 (1989); erratum: 140, 207 (1990).

    Article  CAS  Google Scholar 

  55. D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1740 (1994).

    Google Scholar 

  56. M. A. Eliason and J. O. Hirschfelder, J. Chem. Phys. 30, 1426 (1959).

    Article  CAS  Google Scholar 

  57. L. Hofacker, Z. Naturforsch. 18a, 607 (1963).

    CAS  Google Scholar 

  58. R. A. Marcus, Discussions Faraday Soc. 44, 7 (1967).

    Article  Google Scholar 

  59. D. G. Truhlar, J. Chem. Phys. 53, 2041 (1970).

    Article  CAS  Google Scholar 

  60. B. C. Garrett, D. G. Truhlar, R. S. Grev, and A. W. Magnuson, J. Phys. Chem. 84, 1730 (1984).

    Article  Google Scholar 

  61. G. C. Lynch, P. Halvick, D. G. Truhlar, B. C. Garrett, D. W. Schwenke, and D. J. Kouri, Z. Naturforsch. 44a, 427 (1989).

    Google Scholar 

  62. R. A. Marcus, J. Chem. Phys. 49, 2617 (1969).

    Article  Google Scholar 

  63. R. A. Marcus and M. E. Coltrin, J. Chem. Phys. 67, 2609 (1977).

    Article  CAS  Google Scholar 

  64. D.-h. Lu, T. N. Truong, V. S. Melissas, G. C. Lynch, Y.-P. Liu, B. C. Garrett, R. Steckler, A. D. Isaacson, S. N. Rai, G. C. Hancock, J. G. Lauderdale, T. Joseph, and D. G. Truhlar, Computer Phys. Commun. 71, 235 (1992).

    Article  CAS  Google Scholar 

  65. T. N. Truong, D.-h. Lu, G. C. Lynch, Y.-P. Liu, V. S. Melissas, J. J. P. Stewart, R. Steckler, B. C. Garrett, A. D. Isaacson, A. Gonzalez-Lafont, S. N. Rai, G. C. Hancock, T. Joseph, and D. G. Truhlar, Computer Phys. Commun. 75, 143 (1993).

    Article  CAS  Google Scholar 

  66. B. C. Garrett and D. G. Truhlar, J. Chem. Phys. 79, 4931 (1983).

    Article  CAS  Google Scholar 

  67. B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 83, 2921 (1979).

    Article  CAS  Google Scholar 

  68. A. D. Isaacson and D. G. Truhlar, J. Chem. Phys. 76, 1380 (1982).

    Article  CAS  Google Scholar 

  69. A. D. Isaacson, M. T. Sund, S. N. Rai, and D. G. Truhlar, J. Chem. Phys. 82, 1338 (1985).

    Article  CAS  Google Scholar 

  70. D. G. Truhiar and A. D. Isaacson, J. Chem. Phys. 77, 3516 (1982).

    Article  Google Scholar 

  71. B. C. Garrett and D. G. Truhlar, J. Phys. Chem. 89, 2204 (1985).

    Article  CAS  Google Scholar 

  72. B. C. Garrett, N. Abusalbi, D. J. Kouri, and D. G. Truhlar, J. Chem. Phys. 83, 2252 (1985).

    Article  CAS  Google Scholar 

  73. B. C. Garrett and D. G. Truhlar, Int. J. Quantum Chem. 29, 1463 (1986).

    Article  CAS  Google Scholar 

  74. R. Steckler, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 84, 6712 (1986).

    Article  CAS  Google Scholar 

  75. B. C. Garrett, D. G. Truhlar, A. J. C. Varandas, and N. C. Blais, Int. J. Chem. Kinet. 18, 1065 (1986).

    Article  CAS  Google Scholar 

  76. B. C. Garrett, D. G. Truhlar, J. M. Bowman, and A. F. Wagner, J. Phys. Chem. 90, 4305 (1986).

    Article  CAS  Google Scholar 

  77. J. Z. H. Zhang, Y. Zhang, D. J. Kouri, B. C. Garrett, K. Haug, D. W. Schwenke, and D. G. Truhlar, Faraday Discussions Chem. Soc. 84, 371 (1987).

    Article  CAS  Google Scholar 

  78. G. A. Natanson, B. C. Garrett, T. N. Truong, T. Joseph, and D. G. Truhlar, J. Chem. Phys. 94, 7875 (1991).

    Article  CAS  Google Scholar 

  79. C. F. Jackels, M. Z. Gu, and D. G. Truhlar, J. Chem. Phys., in press.

    Google Scholar 

  80. K. Ishida, K. Morokuma, and A. Komornicki, J. Chem. Phys. 66, 2153 (1977).

    Google Scholar 

  81. M. W. Schmidt, M. S. Gordon, and M. J. Dupuis, J. Amer. Chem. Soc. 107, 2585 (1985).

    Article  CAS  Google Scholar 

  82. B. C. Garrett, M. J. Redmon, R. Steckler, D. G. Truhlar, K. K. Baldridge, D. Bartel, M. W. Schmidt, and M. S. Gordon, J. Phys. Chem. 92, 1476 (1988).

    Article  CAS  Google Scholar 

  83. K. K. Baildridge, M. S. Gordon, R. Steckler, and D. G. Truhlar, J. Phys. Chem. 93, 5107 (1989).

    Article  Google Scholar 

  84. V. S. Melissas, D. G. Truhlar, and B. C. Garrett, J. Chem. Phys. 96, 5758 (1992).

    Article  CAS  Google Scholar 

  85. M. Page and J. W. McIver Jr., J. Chem. Phys. 88, 992 (1988).

    Google Scholar 

  86. C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).

    Article  CAS  Google Scholar 

  87. J.-Q. Sun and K. Ruedenberg, J. Chem. Phys. 99, 5257 (1993).

    Article  CAS  Google Scholar 

  88. W. H. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).

    Article  CAS  Google Scholar 

  89. B. C. Garrett and D. G. Truhlar, J. Amer. Chem. Soc. 101, 4534 (1979).

    Article  CAS  Google Scholar 

  90. B. C. Garrett and D. G. Truhlar, J. Amer. Chem. Soc. 101, 5207 (1979).

    Article  CAS  Google Scholar 

  91. D. G. Truhlar, J. Comp. Chem. 12, 266 (1991).

    Article  CAS  Google Scholar 

  92. C. A. Parr and D. G. Truhlar, J. Phys. Chem. 75, 1844 (1971).

    Article  Google Scholar 

  93. D. G. Truhlar and R. E. Wyatt, Adv. Chem. Phys. 36, 141 (1977).

    Article  CAS  Google Scholar 

  94. W. L. Hase and R. J. Wolf, in Potential Energy Surfaces and Dynamics Calculations, D. G. Truhlar (ed.), Plenum, New York, 1981, p. 37.

    Google Scholar 

  95. D. G. Truhlar, R. Steckler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).

    Article  CAS  Google Scholar 

  96. G. C. Schatz, Rev. Mod. Phys. 61, 669 (1989).

    Article  CAS  Google Scholar 

  97. T. Joseph, R. Steckler, and D. G. Truhlar, J. Chem. Phys. 87, 7036 (1987).

    Article  CAS  Google Scholar 

  98. S. C. Tucker and D. G. Truhlar, J. Amer. Chem. Soc. 112, 3338 (1990).

    Article  CAS  Google Scholar 

  99. S. L. Mielke, G. C. Lynch, D. G. Truhlar, and D. W. Schwenke, Chem. Phys. Lett. 213, 10 (1993); erratum: 217, 173 (1994).

    Article  CAS  Google Scholar 

  100. G. C. Lynch, D. G. Truhlar, F. B. Brown, and J.-G. Zhao, Hyperfine Interactions 87, 885 (1984).

    Article  Google Scholar 

  101. G. C. Lynch, D. G. Truhlar, F. B. Brown, and J.-G. Zhao, J. Phys. Chem. 99, 207 (1995).

    Article  CAS  Google Scholar 

  102. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.

    Google Scholar 

  103. F. B. Brown and D. G. Truhlar, Chem. Phys. Lett. 117, 307 (1985).

    Article  CAS  Google Scholar 

  104. M. S. Gordon and D. G. Truhlar, J. Amer. Chem. Soc. 108, 542 (1986).

    Article  Google Scholar 

  105. W. Kohn and L. Sham, Phys. Rev. A 140, 1133 (1955).

    Google Scholar 

  106. W. A. Harrison, Electronic Structure and the Properties of Solids, Freeman, San Francisco, 1980.

    Google Scholar 

  107. D. Tomańek and M. A. Schluter, Phys. Rev. B 36, 1208 (1987).

    Article  Google Scholar 

  108. T. Ziegler, Chem. Rev. 91 (1991) 651.

    Article  CAS  Google Scholar 

  109. M. J. S. Dewar and W. Thiel, J. Amer. Chem. Soc. 99, 4899, 4907 (1977).

    Article  CAS  Google Scholar 

  110. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Amer. Chem. Soc. 107, 3902 (1985).

    Article  CAS  Google Scholar 

  111. M. J. S. Dewar and E. G. Zoebisch, Theochem 180, 1 (1988).

    Article  Google Scholar 

  112. J. J. P. Stewart, J. Comp. Chem. 10, 221 (1989).

    Article  CAS  Google Scholar 

  113. J. J. P. Stewart, J. Computer-Aided Mol. Design 4, 1 (1990).

    Article  Google Scholar 

  114. I. Wang and M. Karplus, J. Amer. Chem. Soc. 95, 8160 (1973).

    Article  CAS  Google Scholar 

  115. D. J. Malcome-Lawes, J. Chem. Soc. Faraday Trans. II 71, 1183 (1975).

    Google Scholar 

  116. C. Leforestier, J. Chem. Phys. 68, 4406 (1978).

    Article  CAS  Google Scholar 

  117. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).

    Article  CAS  Google Scholar 

  118. O. F. Sankey and R. E. Allen, Phys. Rev. B 33, 7164 (1986).

    Article  Google Scholar 

  119. M. R. Pederson, B. M. Klein, and J. Q. Broughton, Phys. Rev. B 38, 3825 (1988).

    Article  Google Scholar 

  120. C. Z. Wang, C. T. Chen, and K. M. Ho, Phys. Rev. B 39, 8586 (1989).

    Article  CAS  Google Scholar 

  121. O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989).

    Article  Google Scholar 

  122. J. Harris and D. Hohl, J. Phys.: Condens. Matter 2, 5161 (1990).

    Article  Google Scholar 

  123. D. A. Drabold, P. A. Fedders, O. F. Sankey, and J. O. Dow, Phys. Rev. B 42, 5135 (1990).

    Article  CAS  Google Scholar 

  124. G. Galli and M. Parrinello, in Computer Simulations in Materials Science, M. Meyer and V. Pontikis (eds.), Kluwer, Dordrecht, 1991, p. 283.

    Chapter  Google Scholar 

  125. R. N. Barnett, U. Landman, A. Nitzan, and G. Rajagopal, J. Chem. Phys. 94, 608 (1991).

    Article  CAS  Google Scholar 

  126. R. M. Wentzcovitch and J. L. Martins, Solid State Commun. 78, 831 (1991).

    Article  CAS  Google Scholar 

  127. F. S. Khan and J. Q. Broughton, Phys. Rev. B 43, 11754 (1991).

    Article  CAS  Google Scholar 

  128. M. C. Payne, M. P. Teter, D. C. Allen, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).

    Article  CAS  Google Scholar 

  129. B. Hartke and E. A. Carter, Chem. Phys. Lett. 189, 358 (1992).

    Article  CAS  Google Scholar 

  130. R. M. Wentzcovitch, J. L. Martins, and G. D. Price, Phys. Rev. Lett. 70, 3947 (1993).

    Article  CAS  Google Scholar 

  131. D. A. Gibson and E. A. Carter, J. Phys. Chem. 97, 13429 (1993).

    Article  CAS  Google Scholar 

  132. R. N. Barnett and U. Landman, Phys. Rev. B 48, 2081 (1993).

    Article  CAS  Google Scholar 

  133. M. J. Field, in Computer Simulations of Biomolecular Systems, Vol. 2, W. F. Van Gunsteren, P. K. Weiner, and A. J. Wilkonson (eds.), ESCOM, Leiden, 1993, p. 82.

    Google Scholar 

  134. D. L. Lynch, N. Troullier, J. D. Kress, and L. A. Collins, J. Chem. Phys. 101, 7048 (1994).

    Article  Google Scholar 

  135. W. Chen, W. L. Hase, and H. B. Schlegel, Chem. Phys. Lett. 228, 436 (1994).

    Article  CAS  Google Scholar 

  136. C. Lee, X. Long, I. Carpenter, S. Smithline, and G. Fitzgerald, Int. J. Quantum Chem. 47, 527 (1994) .

    Article  CAS  Google Scholar 

  137. A. Warshel and M. Karplus, Chem. Phys. Lett. 32, 11 (1975).

    Article  CAS  Google Scholar 

  138. D. G. Truhlar, J. W. Duff, N. C. Blais, J. C. Tully, and B. C. Garrett, J. Chem. Phys. 77, 764 (1982).

    Article  CAS  Google Scholar 

  139. A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Phys. Chem. 95, 4618 (1991).

    Article  CAS  Google Scholar 

  140. A. A. Viggiano, J. Paschkewitz, R A. Morris, J. F. Paulson, A. Gonzalez-Lafont, and D. G. Truhlar, J. Amer. Chem. Soc. 113, 9404 (1991).

    Article  CAS  Google Scholar 

  141. W.-P. Hu, Y.-P. Liu, and D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1715 (1994).

    Article  CAS  Google Scholar 

  142. J. C. Corchado, J. Espinosa-García, W.-P. Hu, I. Rossi, and D. G. Truhlar, J. Phys. Chem. 99, 687 (1995).

    Article  CAS  Google Scholar 

  143. W.-P. Hu, I. Rossi, and D. G. Truhlar, work in progress.

    Google Scholar 

  144. A. Tachibana, I. Ukazaki, M. Koizumi, K. Hori, and T. Yomabe, J. Amer. Chem. Soc. 107, 1190 (1985).

    Article  CAS  Google Scholar 

  145. S. M. Colwell and N. C. Handy, J. Chem. Phys. 82, 1281 (1985).

    Article  CAS  Google Scholar 

  146. C. Doubleday Jr., J. W. McIver Jr., and M. Page, J. Phys. Chem. 92, 4367 (1988).

    Article  CAS  Google Scholar 

  147. B. C. Garrett, M. L. Koszykowski, C. F. Melius, and M. Page, J. Phys. Chem. 94, 7096 (1990).

    Article  CAS  Google Scholar 

  148. T. N. Truong and J. A. McCammon, J. Amer. Chem. Soc. 113, 7504 (1991).

    Article  CAS  Google Scholar 

  149. B. C. Garrett and C. F. Melius, in Theoretical and Computational Models for Organic Chemistry, S. J. Formosinho, I. G. Csizmadia, and L. G. Arnaut (eds.), Kluwer, Dordrecht, 1991, p. 35.

    Chapter  Google Scholar 

  150. J. W. Storer and K. N. Houk, J. Amer. Chem. Soc. 115, 10426 (1993).

    Article  CAS  Google Scholar 

  151. T. N. Truong, J. Chem. Phys. 100, 8014 (1993).

    Article  Google Scholar 

  152. J. Espinosa-García and J. C. Corchado, J. Chem. Phys. 101, 1333 (1994).

    Article  Google Scholar 

  153. T. N. Truong and W. Duncan, J. Chem. Phys. 101, 7408 (1994).

    Article  CAS  Google Scholar 

  154. J. EspinosaGarcía and J. C. Corchado, J. Chem. Phys. 101, 8700 (1994).

    Article  Google Scholar 

  155. T. N. Truong and T. J. Evans, J. Chem. Phys. to be published.

    Google Scholar 

  156. R. L. Bell and T. N. Truong, J. Chem. Phys., to be published.

    Google Scholar 

  157. D. G. Truhlar and M. S. Gordon, Science 249, 491 (1990).

    Article  CAS  Google Scholar 

  158. M. Page, Computer Phys. Commun. 84, 115 (1994).

    Article  CAS  Google Scholar 

  159. I. Rossi and D. G. Truhlar, Chem. Phys. Lett. 233, 231 (1995).

    Article  CAS  Google Scholar 

  160. D. E. Goldberg, Genetic Algorithms in Search, Optimization, and Machine Learning, Addison-Wesley, Reading, MA, 1989.

    Google Scholar 

  161. J. H. Holland, Scientifiic American, July, 1992, p. 66.

    Google Scholar 

  162. E. J. Anderson and M. J. Ferris, in Parallel Processing for Scientific Computing, J. Dongarra, P. Messina, D. C. Sorensen, and R. G. Voigt (eds.), SIAM, Philadelphia, 1989, p. 137.

    Google Scholar 

  163. T. Bäck and F. Hoffmeister, in Proceedings of the Fourth International Conference on Genetic Algorithms, R. K. Belew and L. B. Booker (eds.), Morgan Kaufmann, San Mateo, CA, 1991, p. 92.

    Google Scholar 

  164. R. S. Judson, E. P. Jaeger, A. M. Treasurywala, and M. L. Peterson, J. Comp. Chem. 14, 1407 (1993).

    Article  CAS  Google Scholar 

  165. D. B. McGarrah and R. S. Judson, J. Comp. Chem. 14, 1385 (1993).

    Article  CAS  Google Scholar 

  166. Y. L. Xiao and D. E. Williams, J. Phys. Chem. 98, 7191 (1994).

    Article  CAS  Google Scholar 

  167. T. Bäck, F. Hoffmeister, and H.-P. Schwefel, in Proceedings of the Fourth International Conference on Genetic Algorithms, R. K. Belew and L. B. Booker (eds.), Morgan Kaufmann, San Mateo, CA, 1991, p. 2.

    Google Scholar 

  168. J. J. Grefenstette, in Proceedings of the Fourth International Conference on Genetic Algorithms, R. K. Belew and L. B. Booker (eds.), Morgan Kaufmann, San Mateo, CA, 1991, p.303.

    Google Scholar 

  169. K. DeJong and W. Spears, in Proceedings of the Fifth International Conference on Genetic Algorithms, S. Forrest (ed.), Morgan Kaufmann, San Mateo, CA, 1993, p. 618.

    Google Scholar 

  170. W. M. Spears, K. A. De Jong, T. Bäch, D. Fogel, and H. de Garis, in Machine Learning, ECML-93, P. B. Bradzil (ed.), Springer, Berlin, 1993, p. 442.

    Chapter  Google Scholar 

  171. T. Bäch and H.-P. Schwefel, Evolutionary Computation 1, 1 (1993).

    Article  Google Scholar 

  172. A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Chem. Phys. 95, 8875 (1991).

    Article  CAS  Google Scholar 

  173. S. P. Walch and T. H. Dunning, J. Chem. Phys. 72, 1303 (1980).

    Article  CAS  Google Scholar 

  174. G. C. Schatz and H. H. Elgersma, Chem. Phys. Lett. 73, 21 (1980).

    Article  CAS  Google Scholar 

  175. V. S. Melissas and D. G. Truhlar, J. Chem. Phys. 99, 3542 (1993).

    Article  CAS  Google Scholar 

  176. T. H. Dunning Jr., J. Chem. Phys. 90, 1007 (1989).

    Article  CAS  Google Scholar 

  177. J. A. Pople and M. A. Head-Gordon, J. Chem. Phys. 82, 284 (1985).

    Article  Google Scholar 

  178. H. S. Johnston, Gas Phase Reaction Rate Theory, Ronald Press, New York, 1966.

    Google Scholar 

  179. B. C. Garrett, D. G. Truhlar, and R. S. Grev, in Potential Energy Surfaces and Dynamics Calculations, D. G. Truhlar (ed.), Plenum, New York, 1981, p. 587.

    Google Scholar 

  180. G. S. Hammond, J. Amer. Chem. Soc. 77, 334 (1955).

    Article  CAS  Google Scholar 

  181. E. B. Wilson Jr., J. C. Decius, and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.

    Google Scholar 

  182. J. B. Howard, J. Chem. Phys. 5, 442 (1937).

    Article  CAS  Google Scholar 

  183. J. B. Howard, J. Chem. Phys. 5, 451 (1937).

    Article  CAS  Google Scholar 

  184. B. Kirtman, J. Chem. Phys. 37, 2516 (1962).

    Article  CAS  Google Scholar 

  185. B. Kirtman, J. Chem. Phys. 41, 775 (1964).

    Article  CAS  Google Scholar 

  186. J. T. Hougen, Can. J. Phys. 42, 1920 (1964).

    Article  CAS  Google Scholar 

  187. P. R. Bunker, J. Chem. Phys. 47, 718 (1967), 48, 2832(E) (1968).

    Article  CAS  Google Scholar 

  188. J. T. Hougen, P. R. Bunker, and J. W. C. Johns, J. Mol. Spectrosc. 34, 136 (1970).

    Article  CAS  Google Scholar 

  189. D. C. Moule and C. V. S. R. Rao, J. Mol. Spectrosc. 45, 120 (1973).

    Article  CAS  Google Scholar 

  190. G. Dellepiane, M. Gussoni, and J. T. Hougen, J. Mol. šppirko,Spectrosc. 47, 575 (1973).

    Google Scholar 

  191. D. Papoušek, J. M. R. Stone, and V. J. Mol. Spectrosc. 48, 17 (1973).

    Article  Google Scholar 

  192. A. R. Hoy and P. R. Bunker, J. Mol. Spectrosc. 52, 439 (1974).

    Article  CAS  Google Scholar 

  193. G. A. Natanson, Mol. Phys. 46, 481 (1982).

    Article  CAS  Google Scholar 

  194. A. D. Isaacson, D. G. Truhlar, K. Scanlon, and J. Overend, J. Chem. Phys. 75, 3017 (1981).

    Article  CAS  Google Scholar 

  195. D. G. Truhlar, F. B. Brown, R. Steckler, and A. Isaacson, in The Theory of Chemical Reaction Dynamics, D. C. Clary (ed.), Reidel, Dordrecht, 1986, p. 285.

    Chapter  Google Scholar 

  196. D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1608 (1994).

    Google Scholar 

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  1. Department of Chemistry and Supercomputer Institute, University of Minnesota, Minneapolis, Minnesota, 55455-0431, USA

    Donald G. Truhlar

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  1. Fakultät für Chemie und Mineralogie, Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Leipzig, Germany

    Dietmar Heidrich

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Truhlar, D.G. (1995). Direct Dynamics Method for the Calculation of Reaction Rates. In: Heidrich, D. (eds) The Reaction Path in Chemistry: Current Approaches and Perspectives. Understanding Chemical Reactivity, vol 16. Springer, Dordrecht. https://doi.org/10.1007/978-94-015-8539-2_10

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  • DOI: https://doi.org/10.1007/978-94-015-8539-2_10

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