Thermal and state-selected rate coefficients for the O(3P) + HCl reaction and new calculations of the barrier height and width

Journal of Physical Chemistry A

Volumn 105, Issue 11, 2001, Pages 2298-2307

  Skokov, Sergei ^a,f   Zou, Shengli ^a   Bowman, Joel M ^a   Allison, Thomas C ^b   Truhlar, Donald G ^c   Lin, Yongjing ^d   Ramachandran, B ^d   Garrett, Bruce C ^e   Lynch, Benjamin J ^c  

^a EMORY UNIVERSITY   (United States)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

^c University of Minnesota ^*  (United States)

^d LOUISIANA TECH UNIVERSITY   (United States)

^e PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^f INTEL CORPORATION   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

IMPROVED CANONICAL VARIATIONAL THEORY (ICVT);

APPROXIMATION THEORY; COMPUTATIONAL METHODS; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; POTENTIAL ENERGY; PROBABILITY DISTRIBUTIONS; QUANTUM THEORY;

REACTION KINETICS;

EID: 0035932711     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp003783j     Document Type: Article

References (95)

1. Skokov, S.; Tsuchida, T.; Nanbu, S.; Bowman, J. M.; Gray, S. K. J. Chem. Phys. 2000, 113, 227.
2. Ramachandran, B.; Schrader, E. A., III; Senekowitsch, J.; Wyatt, R. E. J. Chem. Phys. 1999, 111, 3862.
3. Brown, F. B.; Truhlar, D. G. Chem. Phys. Lett. 1985, 117, 307.
4. Ramachandran, B. J. Chem. Phys. 2000, 112, 3680.
5. Zhang, R., van der Zande, W. J., Bronikowski, M. J., Zare, R. N. J. Chem. Phys. 1991, 94, 2704.
6. Koizumi, H.; Schatz, G. C.; Gordon, M. S. J. Chem. Phys. 1991, 85, 6421.
7. Ramachandran, B., Senekowitsch, J., Wyatt, R. E. Chem. Phys. Lett. 1997, 270, 387.
8. Allison, T. C.; Ramachandran, B.; Senekowitsch, J.; Truhlar, D. G.; Wyatt, R. E. J. Mol. Struct. (Theochem) 1998, 454, 307.
9. Nobusada, K.; Nakamura, H.; Lin, Y.; Ramachandran, B. J. Chem. Phys. 2000, 113, 1018.
10. Truhlar, D. G.; Muckerman, J. M. In Atom-Molecule Collision Theory: A Guide for the Experimentalist; Bernstein, R. B., Ed.; Plenum: New York, 1979; pp 505-566.
11. Glasstone, S.; Laidler, K.; Eyring, H. The Theory of Rate Processes; McGraw-Hill: New York, 1941.
12. (a) Garrett, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1052.
13. (b) Garrett, B. C.; Truhlar, D. G.; Grev, R. S. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D. G., Ed.; Plenum: New York, 1980; pp 587-637.
14. (a) Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J. Phys. Chem. 1980, 84, 1730;
15. Garrett, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J. Phys. Chem. 1983, 87, 4554 (E).
16. (b) Isaacson, A. D.; Truhlar, D. G. J. Chem. Phys. 1982, 76, 1380.
17. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In Theory of Chemical Reaction Dynamics; Baer M., Ed.; CRC Press: Boca Raton, FL, 1985; Vol. 4, pp 65-137.
18. Tucker, S. C.; Truhlar, D. G. In New Theoretical Concepts for Understanding Organic Reactions; Bertrán, J., Csizmadia, I. G., Eds.; NATO ASI Series C267; Kluwer: Dordrecht, The Netherlands, 1989; pp 291-346.
19. Chuang, Y.-Y.; Corchado, J. C.; Fast, P. L.; Villà, Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Jackels, C. F.; Nguyen, K. A.; Gu, M. Z.; J.; Rossi, I.; Coitiño, E. L.; Clayton, C.; Melissas, V. S.; Lynch, B. J.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. Polyrate-Version 8.4.1; University of Minnesota: Minneapolis, MN, 1998.
20. Liu, Y.-P.; Lu, D.-h.; González-Lafont, A.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 7806.
21. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
22. Allison, T. C.; Truhlar, D. G. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Ed.; World Scientific: Singapore, 1999; pp 618-712.
23. Bowman, J. M. Adv. Chem. Phys. 1985, 61, 115.
24. Bowman J. M.; Wang, D.-S. In Advances in Molecular Vibrations and Collision Dynamics; Bowman, J. M., Ed.; JAI: Greenwich, 1994; Vol IIB, pp 187-223.
25. Bowman, J. M.; Wagner, A. F. In The Theory of Chemical Reaction Dynamics; Clary, D. C., Ed.; NATO ASI Series C170; Reidel: Dordrecht, The Netherlands, 1986; pp 47-76.
26. Bowman, J. M. J. Phys. Chem. 1991, 95, 4960.
27. Mielke, S. L.; Lynch, G. C.; Truhlar, D. G.; Schwenke, D. W. Chem. Phys. Lett. 1993, 216, 441.
28. Mielke, S. L.; Lynch, G. C.; Truhlar, D. G.; Schwenke, D. W. J. Phys. Chem. 1994, 98, 8000.
29. Nobusada, K.; Nakamura, H. J. Phys. Chem. A 1999, 103, 6715.
30. Truhlar, D. G. J. Phys. Chem. 1979, 83, 188.
31. Zhao, M.; Mladenovic, M.; Truhlar, D. G.; Schwenke, D. W.; Sun, Y.; Kouri, D. J.; Blais, N. C. J. Am. Chem. Soc. 1989, 111, 852.
32. Blais, N. C.; Zhao, M.; Mladenovic, M.; Truhlar, D. G.; Schwenke, D. W.; Sun, Y.; Kouri, D. J. J. Chem. Phys. 1989, 91, 1038.
33. Biais, N. C.; Zhao, M.; Truhlar, D. G.; Schwenke, D. W.; Kouri, D. J. Chem. Phys. Lett. 1990, 166, 11;
34. Blais, N. C.; Zhao, M.; Truhlar, D. G.; Schwenke, D. W.; Kouri, D. J. Chem. Phys. Lett. 1992, 188, 368 (E).
35. Keogh, W. J.; Boothroyd, A. I.; Martin, P. G.; Mielke, S. L.; Truhlar, D. G.; Schwenke, D. W. Chem. Phys. Lett. 1992, 195, 144.
36. Aoiz, F. J.; Bañares, L.; Herrero, V. J. In Advances in Classical Trajectory Methods; Hase, W. L., Ed.; JAI: New York, 1998; Vol. 3 and references therein.
37. Kreevoy, M.; Truhlar, D. G. In Investigation of Rates and Mechanisms of Reaction; Techniques of Chemistry, 4th ed.. Vol. 6; Bernasconi, C. F., Ed.; John Wiley & Sons: New York, 1986; Part 1, pp 13-95.
38. Garrett, B. C.; Truhlar, D. G.; Wagner, A. F.; Dunning, T. H., Jr. J. Chem. Phys. 1983, 78, 4400.
39. Garrett, B. C.; Lynch, G. C.; Allison, T. C.; Truhlar, D. G. Comput. Phys. Commun. 1998, 109, 47.
40. Steckler, R.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Garrett, B. C.; Isaacson, A. D.; Melissas, V. S.; Lu, D.-h.; Truong, T. N.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1995, 88, 341.
41. Lu, D.-h.; Truong, T. N.; Melissas, V. S.; Lynch, G. C.; Liu, Y.-P.; Garrett, B. C.; Steckler, R.; Isaacson, A. D.; Rai, S. N.; Hancock, G. C.; Lauderdale, J. G.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1992, 71, 235.
42. Nguyen, K. A.; Jackels, C. F.; Truhlar, D. G. J. Chem. Phys. 1996, 104, 6491.
43. Melissas, V. S.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1992, 96, 5758.
44. Isaacson, A. D.; Sund, M. T.; Rai, S. N.; Truhlar, D. G. J. Chem. Phys. 1985, 82, 1338.
45. Garrett, B. C.; Truhlar, D. G.; Bowman, J. M.; Wagner, A. F. J. Phys. Chem. 1986, 90, 4305.
46. Truhlar, D. G.; Issacson, A. D. J. Chem. Phys. 1982, 77, 3516.
47. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1984, 81, 309.
48. Garrett, B. C.; Truhlar, D. G. J. Phys. Chem. 1985, 89, 2204.
49. Garrett, B. C.; Truhlar, D. G. Int. J. Quantum Chem. 1986, 29, 1463.
50. Garrett, B. C.; Truhlar, D. G.; Varandas, A. J. C.; Biais, N. C. Int. J. Chem. Kinet. 1986, 18, 1065.
51. Steckler, R.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1986, 84, 6712.
52. Hancock, G. C.; Rejto, P. A.; Steckler, R.; Brown, F. B.; Schwenke, D. W.; Truhlar, D. G. J. Chem. Phys. 1986, 85, 4997.
53. Garrett B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1079;
54. Garrett B. C.; Truhlar, D. G. J. Phys. Chem. 1980, 84, 682 (E);
55. Garrett B. C.; Truhlar, D. G. J. Phys. Chem. 1983, 87, 4553 (E).
56. Miller, W. H. J. Chem. Phys. 1975, 62, 1899.
57. Miller, W. H. In Potential Energy Surfaces and Dynamics Calculations; Truhlar, D.G., Ed.; Plenum: New York, 1981; pp 265-286.
58. Chatfield, D. G.; Friedman, R. S.; Truhlar, D. G.; Garrett, B. C.; Schwenke, D. W. J. Am. Chem. Soc. 1991, 113, 486.
59. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-h.; Truhlar, D. G. J. Am. Chem. Soc. 1993, 115, 2408.
60. 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-Lefont, A.; Rai, S. N.; Hancock, G. C.; Joseph, T.; Truhlar, D. G. Comput. Phys. Commun. 1993, 75, 143.
61. Garrett, B. C.; Abusalbi, N.; Kouri, D. J.; Truhlar, D. G. J. Chem. Phys. 1985, 83, 2252.
62. Garrett, B. C.; Truhlar, D. G.; Varandas, A. J. C.; Blais, N. C. Int. J. Chem. Kinet. 1986, 18, 1065.
63. Wilson, E. B., Jr.; Decius, J. C.; Cross, P. C. Molecular Vibrations; Dover: New York, 1955.
64. Skokov, S.; Bowman, J. M. Phys. Chem. Chem. Phys. 2000, 2, 495.
65. Truhlar, D. G. J. Chem. Phys. 1972, 56, 3189;
66. Truhlar, D. G. J. Chem. Phys. 1974, 61, 440 (E).
67. Tolstikhin, O. I.; Nakamura, H. J. Chem. Phys. 1998, 108, 8899.
68. Nobusada, K.; Tolstikhin, O. I.; Nakamura, H. J. Chem. Phys. 1998, 108, 8922.
69. Aoiz, F. J.; Banares, L.; Castillo, J. F.; Menendez, M.; Verdasco, J. E. Phys. Chem. Chem. Phys. 1999, 1, 1149.
70. Balakhnin, V. P.; Egorov, V. I.; Interzarova, E. I. Kinet. Katal. 1971, 12, 255;
71. Balakhnin, V. P.; Egorov, V. I.; Interzarova, E. I. Kinet. Katal. 1971, 12, 298.
72. Wong E. L.; Belles, F. E. Chem. Abstr. 1972, 76, 183261;
73. NASA Tech. Note 1975, D-6495.
74. Singleton, D.; Cvetanovic, R. Int. J. Chem. Kinet. 1975, 73, 301.
75. Brown, R. D. H.; Smith, I. W. M. Int. J. Chem. Kinet. 1975, 7, 301.
76. Park, C. J. Phys. Chem. 1977, 81, 499.
77. Ravishankara, A. R.; Smith, G.; Watson, R. T.; Davis, D. D. J. Phys. Chem. 1977, 81, 2220.
78. Hack, W.; Mex, G.; Wagner, H. G. Ber. Bunsen-Ges. Phys. Chem. 1977, 81, 677.
79. Butler, J. E.; Hudgens, J. W.; Lin, M. C.; Smith, I. W. M. Chem. Phys. Lett. 1978, 58, 216.
80. Baulch, D. L.; Duxbury, J.; Grant, S. J.; Montague, D. C. J. Phys. Chem. Ref. Data 1981, 10, Suppl 1.
81. Baulch, D. L.; Cox. R. A. R.; Hampton, F., Jr.; Kerr, J. A.; Troe, J.; Watson, R. T. J. Phys. Chem. Ref. Data 1984, 13, 1259.
82. Mahmud, K.; Kim, J. S.; Fontijn, A. J. Phys. Chem. 1990, 94, 2994.
83. Arnoldi, D.; Wolfrum, J. Chem. Phys. Lett. 1974, 24, 234.
84. Brown, R. D. H.; Glass, G. P.; Smith, I. W. M. Chem. Phys. Lett. 1975, 32, 517.
85. Karny, Z.; Kartz, B.; Szoke, A. Chem. Phys. Lett. 1975, 35, 100.
86. MacDonald, R. G.; Moore, C. B. J. Chem. Phys. 1978, 68, 513.
87. Kneba, M.; Wolfrum, J. Proceedings of the 17th International Symposium on Combustion; Combustion Instituter Pittsburgh, PA, 1979; p 497.
88. Fast, P. L.; Sánchez, M, L.; Truhlar, D. G. Chem. Phys. Lett. 1999, 306, 407.
89. Fast, P. L.; Corchado, J. C.; Sánchez, M. L.; Truhlar, D. G. J. Phys. Chem. A 1999, 103, 5129-5136.
90. Tratz, C. M.; Fast, P. L.; Truhlar, D. G. PhysChemComm. 1999, 2/Article 14, 1.
91. Fast, P. L.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 6111.
92. Peterson, K. A.; Ramachandran, B. Work in progress.
93. Skokov, S.; Peterson, K. A.; Bowman, J. M. J. Chem. Phys. 1998, 109, 2662.
94. Peterson, K. A.; Skokov, S.; Bowman, J. M. J. Chem. Phys. 1999, 111, 7446.
95. Skokov, S.; Peterson, K. A.; Bowman, J. M. Chem. Phys. Lett. 1999, 312, 494.