Semiempirical MNDO, AM1, and PM3 direct dynamics trajectory studies of formaldehyde unimolecular dissociation

Journal of Chemical Physics

Volumn 104, Issue 20, 1996, Pages 7882-7894

  Peslherbe, Gilles H ^a,b   Hase, William L ^a  

^a WAYNE STATE UNIVERSITY   (United States)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000575403     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471504     Document Type: Article

References (106)

1. P. L. Houston and C. B. Moore, J. Chem. Phys. 65, 757 (1976).
2. C. B. Moore and J. C. Weisshaar, Ann. Rev. Phys. Chem. 34, 525 (1983).
3. P. Ho, D. J. Bamford, R. J. Buss, Y. T. Lee, and C. B. Moore, J. Chem. Phys. 76, 3630 (1982).
4. W. F. Polik, D. R. Guyer, and C. B. Moore, J. Chem. Phys. 92, 3453 (1990).
5. D. R. Guyer, W. F. Polik, and C. B. Moore, J. Chem. Phys. 84, 6519 (1986).
6. M. Péalat, D. Debarre, J.-M. Marie, J.-P. E. Taran, A. Tramer, and C. B. Moore, Chem. Phys. Lett. 98, 299 (1983).
7. D. Debarre, M. Lefebvre, M. Péalat, J.-P. E. Taran, D. J. Bamford, and C. B. Moore, J. Chem. Phys. 83, 4476 (1985).
8. P. Ho and A. V. Smith, Chem. Phys. Lett. 90, 407 (1982).
9. D. J. Bamford, S. V. Filseth, M. F. Foltz, J. W. Hepburn, and C. B. Moore, J. Chem. Phys. 82, 3032 (1985).
10. R. D. van Zee, C. D. Pibel, T. J. Butenhoff, and C. B. Moore, J. Chem. Phys. 97, 3235 (1992).
11. R. D. van Zee, M. F. Foltz, and C. B. Moore, J. Chem. Phys. 99, 1664 (1993).
12. T. J. Butenhoff, K. L. Carleton, and C. B. Moore, J. Chem. Phys. 92, 377 (1990).
13. T. J. Butenhoff, K. L. Carleton, M.-C. Chuang, and C. B. Moore, J. Chem. Soc. Faraday Trans. 85, 1155 (1989).
14. T. J. Butenhoff, K. L. Carleton, R. D. van Zee, and C. B. Moore, J. Chem. Phys. 94, 1947 (1990).
15. K. L. Carleton, T. J. Butenhoff, and C. B. Moore, J. Chem. Phys. 93, 3907 (1990).
16. J. D. Goddard and H. F. Schaefer III, J. Chem. Phys. 70, 5117 (1979).
17. J. D. Goddard, Y. Yamaduchi, and H. F. Schaefer III, J. Chem. Phys. 75, 3459 (1981).
18. L. B. Harding, H. B. Schlegel, R. Krishnan, and J. A. Pople, J. Phys. Chem. 84, 3394 (1980).
19. G. F. Adams, G. D. Bent, R. J. Bartlett, and G. D. Purvis, J. Chem. Phys. 75, 834 (1981).
20. K. Yamashita, T. Yamabe, and K. Fukui, Chem. Phys. Lett. 84, 123 (1981).
21. M. J. Frisch, R. Krishnan, and J. A. Pople, J. Phys. Chem. 85, 1467 (1981).
22. M. Dupuis, W. A. Lester, B. H. Lengsfield III, and B. Liu, J. Chem. Phys. 79, 6167 (1983).
23. M. J. Frisch, J. S. Binkley, and H. F. Schaefer III, J. Chem. Phys. 81, 1882 (1984).
24. G. E. Scuseria and H. F. Schaefer III, J. Chem. Phys. 90, 3629 (1989).
25. W. H. Green, A. Willetts, D. Jayatilaka, and N. C. Handy, Chem. Phys. Lett. 169, 127 (1990).
26. W. L. Hase and K. N. Swamy, Chem. Phys. Lett. 92, 371 (1982).
27. Y. T. Chang, C. Minichino, and W. H. Miller, J. Chem. Phys. 96, 4341 (1992).
28. W. Chen, W. L. Hase, and H. B. Schlegel, Chem. Phys. Lett. 228, 436 (1994).
29. N. C. Handy and S. Carter, Chem. Phys. Lett. 79, 118 (1981).
30. K. K. Baldridge, M. S. Gordon, R. Steckler, and D. G. Truhlar, J. Phys. Chem. 93, 5107 (1989).
31. A. Gonzalez-Lafont, T. N. Truong, and D. G. Truhlar, J. Phys. Chem. 95, 4618 (1991).
32. A. A. Viggiano, J. S. Paschkewitz, R. A. Morris, J. F. Paulson, A. Gonzalez-Lafont, and D. G. Truhlar, J. Am. Chem. Soc. 113, 9404 (1991).
33. D. G. Truhlar, R. Steckler, and M. S. Gordon, Chem. Rev. 87, 217 (1987).
34. W. L. Hase, G. Mrowka, R. J. Brudzynski, and C. S. Sloane, J. Chem. Phys. 69, 3548 (1978).
35. R. J. Duchovic, W. L. Hase, and H. B. Schlegel, J. Phys. Chem. 88, 1339 (1984).
36. S. R. Vande Linde and W. L. Hase, J. Phys. Chem. 94, 2778 (1990).
37. H. Wang, L. Zhu and W. L. Hase, J. Phys. Chem. 98, 1608 (1994).
38. J. A. Pople, D. P. Santry, and G. A. Segal, J. Chem. Phys. 43, S129 (1965).
39. S. M. Colwell and N. C. Handy, J. Chem. Phys. 82, 1281 (1985).
40. A. Tachibana, I. Ukasaki, M. Koizumi, K. Hori, and T. Yomabe, J. Am. Chem. Soc. 107, 1190 (1985).
41. C. Doubleday, J. W. McIver and M. Page, J. Phys. Chem. 92, 4367 (1988).
42. Y.-P. Liu, D.-H. Lu, A. Gonzalez-Lafont, D. G. Truhlar, and B. C. Garrett, J. Am. Chem. Soc. 115, 7806 (1993).
43. W.-P. Hu, Y.-P. Liu, and D. G. Truhlar, J. Chem. Soc. Faraday Trans. 90, 1715 (1994).
44. J. C. Corchado, J. Espinosa-Garcia, W.-P. Hu, I. Rossi, and D. G. Truhlar, J. Phys. Chem. 99, 687 (1995).
45. I. Rossi and D. G. Truhlar, Chem. Phys. Lett. 233, 231 (1994).
46. I. S. Y. Wang and M. Karplus, J. Am. Chem. Soc. 95, 8160 (1973).
47. C. Leforestier, J. Chem. Phys. 68, 4406 (1978).
48. T. Helgaker, E. Uggerud, and H. J. A. Jensen, Chem. Phys. Lett. 173, 145 (1990).
49. E. Uggerud and T. Helgaker, J. Am. Chem. Soc. 114, 4265 (1992).
50. J. C. Greer, R. Ahlrichs and I. V. Hertel, Z. Phys. D 18, 413 (1991).
51. S. A. Maluendes and M. Dupuis, Int. J. Quantum Chem. 42, 1327 (1992).
52. B. Hartke and E. A. Carter, Chem. Phys. Lett. 189, 358 (1992).
53. B. Hartke, D. A. Gibson, and E. A. Carter, Int. J. Quantum Chem. 45, 59 (1993).
54. D. A. Gibson and E. A. Carter, J. Phys. Chem. 97, 13429 (1993).
55. J. Jellinek, V. Bonacic-Koutecky, P. Fantucci, and M. Wiechert, J. Chem. Phys. 101, 10092 (1994).
56. B. Hartke and E. A. Carter, J. Chem. Phys. 97, 6569 (1992).
57. B. Hartke and E. A. Carter, Chem. Phys. Lett. 216, 324 (1993).
58. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
59. C. S. Carmer, B. Weiner, and M. Frenklach, J. Chem. Phys. 99, 1356 (1993).
60. X. G. Zhao, C. S. Carmer, B. Weiner, and M. Frenklach, J. Phys. Chem. 97, 1639 (1993).
61. X. Long, R. L. Graham, C. Lee, and S. Smithline, J. Chem. Phys. 100, 7223 (1994).
62. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
63. S. Hammes-Schiffer and H. C. Andersen, J. Chem. Phys. 99, 1901 (1993).
64. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977).
65. M. J. S. Dewar and W. Thiel, J. Am. Chem. Soc. 99, 4907 (1977).
66. M. J. S. Dewar, E. G. Zoebisch, E. F. Healy, and J. J. P. Stewart, J. Am. Chem. Soc. 107, 3902 (1985).
67. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
68. J. J. P. Stewart, J. Comput. Chem. 10, 221 (1989).
69. J. J. P. Stewart, J. Comput. Chem. 12, 320 (1991).
70. J. M. Parson and Y. T. Lee, J. Chem. Phys. 56, 4658 (1972).
71. J. M. Farrar and Y. T. Lee, J. Chem. Phys. 65, 1414 (1976).
72. R. A. Marcus, J. Chem. Phys. 62, 1372 (1975).
73. G. Worry and R. A. Marcus, J. Chem. Phys. 67, 1636 (1977).
74. S. Kato and K. Morokuma, J. Chem. Phys. 73, 3900 (1980).
75. S. Kato and K. Morokuma, J. Chem. Phys. 74, 6285 (1981).
76. W. L. Hase and K. C. Bhalla, J. Chem. Phys. 75, 2807 (1981).
77. W. L. Hase, D. G. Buckowski, and K. N. Swamy, J. Phys. Chem. 87, 2754 (1983).
78. R. Schinke, Ann. Rev. Phys. Chem. 39, 39 (1988).
79. R. Schinke, Chem. Phys. Lett. 120, 129 (1985).
80. R. Schinke, J. Chem. Phys. 84, 1487 (1986).
81. A. Untch, R. Schinke, R. Cotting, and J. R. Huber, J. Chem. Phys. 99, 9553 (1993).
82. D. L. Bunker, Meth. Comput. Phys. 10, 287 (1971), and references therein.
83. L. M. Raff and D. L. Thompson, in Theory of Chemical Reaction Dynamics, edited by M. Baer (CRC, Boca Raton, 1985).
84. W. L. Hase, R. J. Duchovic, X. Hu, K. Lim, D.-H. Lu, G. H. Peslherbe, K. N. Swamy, S. R. Vande Linde, H. Wang, and R. J. Wolf, QCPE (to be submitted).
85. VENUS is an enhanced version of MERCURY; W. L. Hase, QCPE 3, 453 (1983).
86. H. Goldstein, Classical Mechanics (Addison-Wesley, Reading, 1980).
87. M. S. Child, Semiclassical Mechanics with Molecular Applications (Clarendon, Oxford, 1991).
88. R. N. Porter, L. M. Raff, and W. H. Miller, J. Chem. Phys. 63, 2214 (1975).
89. R. J. Duchovic and G. C. Schatz, J. Chem. Phys. 84, 2239 (1986), and references therein.
90. A. Einstein, Verh. Dtsch. Phys. Ges. 19, 82 (1917).
91. M. L. Brillouin, J. Phys. (Paris) 7, 353 (1926).
92. J. B. Keller, Ann. Phys. 4, 180 (1958).
93. L. I. Shiff, Quantum Mechanics (McGraw-Hill, New York, 1955).
94. L. Pauling and E. B. Wilson, Introduction to Quantum Mechanics (McGraw-Hill, New York, 1935).
95. G. Herzberg, Molecular Spectra and Molecular Structure. 1. Spectra of Diatomic Molecules (Van Nostrand, New York, 1950).
96. J. P. P. Stewart, MOPAC 7.0, A General Molecular Orbital Package, QCPE 455 (1993).
97. K. F. Freed, Acc. Chem. Res. 16, 137 (1983).
98. X.-C. Wang and K. F. Freed, J. Chem. Phys. 91, 1151 (1989).
99. A. W. Kanzler and K. F. Freed, J. Chem. Phys. 94, 3778 (1991).
100. J. P. Stewart, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1990).
101. M. C. Zerner, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1991).
102. M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, J. B. Foresman, M. W. Wong, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart and J. A. Pople, GAUSSIAN 92 (Gaussian Inc., Pittsburgh, 1992).
103. W. H. Press, S. A. Teukolsky, W. T. Vetterling and B. P. Flannery, Numerical Recipes, the Art of Scientific Computing, Second Edition (Cambridge University, Cambridge, 1992).
104. J. E. Dennis, D. M. Gay, and R. E. Welsch, ACM Trans. Math. Software 7, 348 (1981).
105. J. E. Dennis and R. B. Schnabel, Numerical Methods for Unconstrained Optimization and Nonlinear Equations (Prentice-Hall, Englewood Cliffs, 1983).
106. T. Clark, in Recent Experimental and Computational Advances in Molecular Spectroscopy, edited by R. Fausto (Kluwer Academic, Dordrecht, 1992).