Dual-level direct dynamics calculations of the reaction rates for a jahn-teller reaction: Hydrogen abstraction from CH4 or CD4 by O(3P)

Journal of Physical Chemistry A

Volumn 102, Issue 25, 1998, Pages 4899-4910

  Corchado, José C ^a,b   Espinosa García, Joaquín ^a   Roberto Neto, Orlando ^b,c   Chuang, Yao Yuan ^b   Truhlar, Donald G ^b  

^a UNIVERSITY OF EXTREMADURA   (Spain)

^b UNIVERSITY OF MINNESOTA   (United States)

^c INSTITUTO DE ESTUDOS AVANÇADOS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001283274     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp980936i     Document Type: Article

References (123)

1. (a) Tucker, S. C.; Truhlar, D. G. In New Theoretical Concepts for Understanding Organic Reactions; Bertrán, J., Csizmadia, I. G., Eds.; Kluwer: Dordrecht, The Netherlands, 1989; pp 291-346.
2. (b) Truhlar, D. G.; Gordon, M. S. Science 1990, 249, 491.
3. (c) Truhlar, D. G. In The Reaction Path in Chemistry: Current Approaches and Perpectives; Hedrich. D., Ed.; Kluwer: Dordrecht, The Netherlands, 1995; pp 229-255.
4. (d) Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
5. Hu, W.-P.; Liu, Y.-P., Truhlar, D. G. J. Chem. Soc., Faraday Trans. 1994, 90, 1715.
6. Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1997, 101, 3808.
7. (a) Jackels, C. F.; Gu, Z.; Truhlar, D. G. J. Chem. Phys. 1995, 102, 3188.
8. (b) Chuang, Y.-Y.; Truhlar, D. G. J. Chem. Phys. 1997, 107, 83.
9. Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 242.
10. (a) Morokuma, K.; Kato, S. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum: New York, 1981; pp 243-264.
11. (b) Miller, W. H. Ibid., pp 265-286.
12. (c) Garrett, B. C.; Truhlar, D. G.; Grev, R. S. ibid., pp 587-632.
13. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
14. (a) Seifen, G.; Krüger, K. In The Reaction Path in Chemistry: Current Approaches and Perpectives; Heidrich, D., Ed., Kluwer: Dordrecht, The Netherlands, 1995; pp 229-255.
15. (b) Truong, T. N.; Duncan, W. T.; Bell, R. L. In Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Sosiety: Washington, 1996; pp 85-104.
16. Dewar, M. J. S.; Thiel. W. J. Am. Chem. Soc. 1977, 98, 4899.
17. Dewar, M. J. S.; Zoebisch, E. G.; Healy, E. F.; Stewart, J. J. P. J. Am. Chem. Soc. 1985, 107, 3902.
18. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 221.
19. (a) González-Lafont, A.; Truong, T. N.; Truhlar, D. G. J. Phys. Chem. 1991, 95, 4618.
20. (b) Rossi, I.; Truhlar, D. G. Chem. Phys. Lett. 1995, 233, 231.
21. (a) Truhlar, D. G.; Steckler, R.; Gordon, M. S. Chem. Rev. 1987, 87, 217.
22. (b) Schatz, G. C. Rev. Mod. Phys. 1989, 61, 669.
23. Warnatz, J. In Combustion Chemistry; Gardiner, W. C., Ed.; Springer-Verlag: New York, 1984; p 233.
24. (a) Cadle, R. D.; Allen, E. R. J. Phys. Chem. 1965, 69, 1611.
25. (b) Brown, J. M.; Thrush, B. A. Trans. Faraday Soc. 1967, 63, 630.
26. (c) Wong, E. L.; Potter, A. E. Can. J. Chem. 1967, 45, 367.
27. (d) Proben, F. W. Ber. Bunsen-Ces. Phys. Chem. 1968, 72, 996.
28. (e) Westenberg, A. A.; De Haas, N. J. Chem. Phys. 1969, 50, 2512.
29. (f) Herron, J. T. Int. J. Chem. Kinet. 1969, 1, 527.
30. (g) Dean, A. M.; Kistiakowsky, G. B. J. Chem. Phys. 1971, 54, 1718.
31. (h) Herron, J. T.; Huie, R. E. J. Phys. Chem. Ref. Data 1973, 2, 467.
32. (i) Barassin, J.; Combourieu, J. Bull. Soc. Chim. Fr. 1974, 1, 1.
33. (j) Roth, P.; Just, Th. Ber. Bunsen-Ges. Phys. Chem. 1977, 81, 572.
34. (k) Shaw, R. J. Phys. Chem. Ref. Data 1978, 7, 1179.
35. (l) Klemm, R. B.; Tanzawa, T.; Skolnik, E. G.; Michael, J. V. 18th Symp. (Int.) Combust. 1981, 785.
36. (m) Fontijn, A. 18th Symp. (Int.) Combust. 1981, 797.
37. (n) Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087.
38. (o) Cohen, N.; Westberg, K. R. Int. J. Chem. Kinet. 1986, 18, 99.
39. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, P.; Frank, P.; Just, Th.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Wamatz, J. J. Phys. Chem. Phys. Ref. Data 1992, 21, 445.
40. (a) Cohen, N. Int. J. Chem. Kinet. 1986, 18, 59.
41. (b) Cohen, N.; Westberg, K. R. Int. J. Chem. Kinet. 1986, 18, 99.
42. Herron, J. T. J. Phys. Chem. Ref. Data 1988, 17, 967.
43. Sutherland, J. W.; Michael, J. V.; Klemm, R. B. J. Phys. Chem. 1986, 90, 5941.
44. Westenberg, A. A.; De Haas, N. J. Chem. Phys. 1967, 46, 490.
45. Brabbs, T. A.; Brokaw, R. S. 15th Symp. (Int.) Combust. 1975, 893.
46. Walch, S. P.; Dunning, T. H. J. Chem. Phys. 1980, 72, 3221.
47. Gonzalez, C.; McDonald, J. J. W.; Schegel, H. B. J. Phys. Chem. 1990, 94, 7467.
48. (a) Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
49. (b) Pople, J. A.; Seeger, R.; Krishnan, R. Int. J. Quantum Chem. Symp. 1977, 11, 149.
50. (a) Garrett, B. C.; Truhlar, D. G.; Wagner, A. F.; Dunning, T. H., Jr. J. Chem. Phys. 1983, 28, 4400.
51. (b) Kreevoy, M. M.; Ostovi, D.; Truhlar, D. G.; Garrett, B. C. J. Phvs. Chem. 1986, 90, 3766.
52. (c) Garrett, B. C.; Joseph, T.; Truong, T. N.; Truhlar, D. G. Chem. Phys. 1989, 136, 271.
53. Liu, Y.-P.; Lu, D.-h.; González-Lafont, A.; Truhlar D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 7806.
54. (a) Pople, J. A.; Nesbet, R. K. J. Chem. Phys. 1959, 22, 571.
55. (b) Bartlett, R. J.; Purvis, G. D. Int. J. Quantum Chem. 1978, 14, 561.
56. (a) McWeeny, R.; Diercksen, G. H. F. J. Chem. Phys. 1968, 49, 4852.
57. (b) Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. Chem. Phys. Lett. 1991, 187, 21.
58. (c) Lauderdale, W. J.; Stanton, J. F.; Gauss, J.; Watts, J. D.; Bartlett, R. J. J. Chem. Phys. 1992, 97, 6606.
59. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
60. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
61. (a) Löwdin, P.-O. Phys. Rev. 1955, 97, 1509.
62. (b) Amos, T.; Hall, G. G. Proc. R. Soc. London Ser. A 1961, 263, 483.
63. (c) Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530.
64. (d) Schlegel, H. B. J. Chem. Phys. 1988, 92, 3075.
65. (e) Knowles, P. J.; Handy, N. C. J. Phys. Chem. 1988, 92, 3097.
66. (f) Chen, W.; Schlegel, H. B. J. Chem. Phys. 1994, 101, 5957.
67. (a) Cizek, J. Adv. Chem. Phys. 1969, 14, 35.
68. (b) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
69. (c) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
70. (d) Rittby, M.; Bartlett, R. J. J. Phys. Chem. 1988, 92, 3033.
71. (e) Bartlett, R. J.; Watts, J. D.; Kucharski, S. A.; Noga, J. Chem. Phys. Lett. 1990, 165, 513.
72. (f) Lee, T. J. Scuseria, G. E. In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, Langhoff, S. R., Ed.; Kluwer: Dordrecht, The Netherlands, 1994.
73. (g) Gauss, J.; Lauderdale, W. J.; Stanton, J. F.; Watts, J. D.; Bartlett, R. Chem. Phys. Lett. 1991, 182, 207.
74. (a) Gordon, M. S.; Truhlar, D. G. J. Am. Chem. Soc. 1986, 108, 5412.
75. (b) Gordon, M. S.; Truhlar, D. G. Int. J. Quantum Chem. 1987, 31, 81.
76. (c) Gordon, M. S.; Nguyen, K. A.; Truhlar, D. G. J. Phys. Chem. 1989, 93, 7356.
77. (d) Rossi, I.; Truhlar, D. G. Chem. Phys. Lett. 1995, 234, 64.
78. Corchado, J. C.; Truhlar, D. G. In Combined Quantum Mechanical and Molecular Mechanical Methods; Gao, J., Thompson, M. A., Eds.; Am. Chem. Soc. Symposium Series, to be published, and references therein.
79. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Ciolowski, J.; Stefanov, B. B.; Nanayakkara, A.; Cnallacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94; Gaussian Inc.: Pittsburgh, 1995.
80. Stanton, J. F.; Gauss, J.; Watts, J. D.; Lauderdale, W. J.; Bartlett, R. J. ACES II; University of Florida, Gainesville, 1994.
81. (a) Schlegel, H. B. J. Comput. Chem. 1982, 3, 214.
82. (b) Schlegel, H. B. In New Theoretical Concepts for Understanding Organic Reactions; Bertran, J., Ed.; Kluwer: The Netherlands, 1989; pp 33-53.
83. (c) Peng, C. Y.; Ayala, P. Y.; Schlegel, H. B.; Frisch, M. J. J. Comput. Chem. 1996, 17, 49.
84. Stewart, J. J. P.; Rossi, I.; Hu, W.-P.; Lynch, G. C.; Liu, Y.-P.; Truhlar, D. G. MOPAC, Version 5.07mn; University of Minnesota, Minneapolis, 1997.
85. (a) Corchado, J. C.; Espinosa-García, J. J. Chem. Phys. 1996, 105, 3160.
86. (b) Espinosa-García, J.; Corchado, J. C. J. Chem. Phys. 1996, 105, 3517.
87. (c) Corchado, J. C.; Espinosa-García, J. J. Chem. Phys. 1997, 106, 4013.
88. (d) Espinosa-García, J.; Corchado, J. C. J. Phys. Chem. 1997, 101, 7336.
89. Espinosa-García, J.; Corchado, J. C. J. Phys. Chem. 1996, 100, 16561.
90. Joseph, T.; Steckler, R.; Truhlar, D. G. J. Chem. Phys. 1987, 87, 7036.
91. Jordan, M. J. T.; Gilbert, R. G. J. Chem. Phys. 1995, 102, 5669.
92. JANAF Thermochemical Tables, Vol. 14, 3rd ed.; Chase, M. W., Davies, C. A., Downey, J. R., Frurip, D. J., McDonald, R. A., Syverud, A. N., Eds.; National Bureau of Standards: Washington, DC, 1985.
93. Isaacson, A. D.; Truhlar, D. G. J. Chem. Phys. 1982, 76, 1380.
94. Truhlar, D. G.; Kuppermann, A. J. Am. Chem. Soc. 1971, 93, 1840.
95. Garrett, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1052, 1079.
96. Fukui, K. In The World of Quantum Chemistry; Daudel, R., Pullman, A., Eds.; Reidel: Dordrecht, The Netherlands, 1974; pp 113-144.
97. Ishida, K.; Morokuma, K.; Komornicki, A. J. Phys. Chem. 1977, 66, 2153.
98. Page, M.; Mclver, J. W., Jr. J. Chem. Phys. 1988, 88, 922.
99. Gonzalez, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
100. Melissas, V. S.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1992, 96, 5758.
101. González-Lafont, A.; Truong, T. N.; Truhlar, D. G. J. Chem. Phys. 1991, 95, 8875.
102. Truhlar, D. G., Isaacson, A. D., Garrett, B. C. In The Theory of Chemical Reaction Dynamics; Baer, M., Ed; CRC Press: Boca Raton, FL, 1985; Vol. 4, pp 65-137.
103. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1982, 76, 1853.
104. Miller, W. H. J. Chem. Phys. 1975, 65, 2216.
105. (a) Herzberg, G. Molecular Spectra and Molecular Structure. II. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Van Nostrand Reinhold: New York, 1966.
106. (b) Bersuker, I. B. The John-Teller Effect and Vibronic Interactions in Modern Chemistry; Plenum Press: New York, 1984.
107. Lu, D.-h.; Truong, T. N.; Melissas, V. S.; Lynch, G. C; Liu, Y.-P.; Garrett, B. C.; Sleekier, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235.
108. Truong, T. N.; Lu, D.-h.; Lynch, G. C.; Liu, Y.-P.; Melissas, V. S.; Stewart, J. J. P.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; González-Lafont, A.; Rai, S. N.; Hancock, G. C.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1993, 75, 143.
109. (a) Natanson, G. A.; Garrett, B. C.; Truong, T. N.; Joseph, T.; Truhlar, D. G. J. Chem. Phys. 1991, 94, 7875.
110. (b) Nguyen, K. A.; Jackels, C. F.; Truhlar, D. G. J. Chem. Phys. 1996, 104, 6491.
111. (a) Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1979, 70, 1593.
112. (b) Miller, W. H.; Handy, N. C.; Adams, J. E. J. Chem. Phys. 1980, 72, 99.
113. Chuang, Y.-Y.; Fast, P. L.; Hu, W.-P.; Lynch, G. C.; Liu, Y.-P.; Truhlar, D. G. MORATE, Version 7.8; University of Minnesota, Minneapolis, 1997.
114. Corchado, J. C.; Chuang, Y. Y.; Fast, P. L.; Coitiño, E. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Gu, M. Z.; Rossi, I.; Clayton, S.; Melissas, V. S.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, Version 7.8; University of Minnesota, Minneapolis, 1997.
115. Gaydon, A. G. Dissociation Energies and Spectra of Diatomic Molecules; Chapman and Hall: London, 1968.
116. Head-Gordon, M. J. Phys. Chem. 1996, 100, 13213.
117. Colt, J. R.; Scuseria, G. E. Mol. Phys. 1992, 7099, 75.
118. Kreye, W. C. Chem. Phys. Lett. 1996, 256, 383.
119. Brown, R. D. In Structures and Conformations of Non-Rigid Molecules; Laane, J., Dakkouri, M., van der Veken, B., Oberhammer, H., Eds.; Kluwer: Dordrecht, The Netherlands, 1993; pp 99-112.
120. (a) Garrett, B. C.; Truhlar, D. G. Theor. Chem. Adv. Perspect. 1981, 6A, 215.
121. (b) Mead, C. A.; Truhlar, D. G. J. Chem. Phys. 1979, 20, 2284.
122. Corchado, J. C.; Espinosa-García, J.; Hu, W.-P.; Rossi, I.; Truhlar, D. G. J. Phys. Chem. 1995, 99, 687.
123. Truhlar, D. G. J. Chem. Soc., Faraday Trans. 1994, 90, 1608.