Accurate potential energy surface and quantum reaction rate calculations for the H+CH4 → H2 +CH3 reaction

Journal of Chemical Physics

Volumn 124, Issue 16, 2006, Pages

  Wu, Tao ^a   Werner, Hans Joachim ^b   Manthe, Uwe ^c  

^a ZHEJIANG UNIVERSITY   (China)

^b UNIVERSITY OF STUTTGART   (Germany)

^c BIELEFELD UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; ELECTRONIC STRUCTURE; INTERPOLATION; POTENTIAL ENERGY; QUANTUM THEORY; WAVE PROPAGATION;

HARTREE WAVE PACKET PROPAGATION; POTENTIAL ENERGY SURFACE; QUANTUM DYNAMICS; QUANTUM REACTION RATE;

REACTION KINETICS;

EID: 34547649279     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2189223     Document Type: Article

References (72)

1. T. Takayanagi, J. Chem. Phys. 104, 2237 (1996).
2. H.-G. Yu and G. Nyman, J. Chem. Phys. 111, 3508 (1999).
3. M. Wang, Y. Li, J. Zhang, and D. Zhang, J. Chem. Phys. 113, 1802 (2000).
4. D. Wang and J. M. Bowman, J. Chem. Phys. 115, 2055 (2001).
5. H.-G. Yu, Chem. Phys. Lett. 332, 538 (2000).
6. J. Palma, J. Echave, and D. C. Clary, J. Phys. Chem. A 106, 8256 (2002).
7. M. Wang and J. Zhang, J. Chem. Phys. 117, 3081 (2002).
8. M. Wang and J. Zhang, J. Chem. Phys. 116, 6497 (2002).
9. M. Yang, D. H. Zhang, and S.-Y. Lee, J. Chem. Phys. 117, 9539 (2002).
10. D. Wang, J. Chem. Phys. 117, 9806 (2002).
11. D. Wang, J. Chem. Phys. 118, 1184 (2003).
12. J. Pu, J. Corchado, and D. Truhlar, J. Chem. Phys. 115, 6266 (2001).
13. J. Pu and D. Truhlar, J. Chem. Phys. 117, 1479 (2002).
14. J. Pu and D. Truhlar, J. Chem. Phys. 114, 1468 (2001).
15. J. Pu and D. Truhlar, J. Chem. Phys. 117, 10675 (2002).
16. J. Espinosa-Garcia, J. Chem. Phys. 116, 10664 (2002).
17. B. Kerkeni and D. C. Clary, J. Chem. Phys. 120, 2308 (2004).
18. Y. Zhao, T. Yamamoto, and W. H. Miller, J. Chem. Phys. 120, 3100 (2004).
19. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 113, 5115 (2000).
20. F. Huarte-Larranaga and U. Manthe, J. Phys. Chem. A 105, 2522 (2001).
21. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 116, 2863 (2002).
22. M. Jordan and R. Gilbert, J. Chem. Phys. 102, 5669 (1995).
23. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
24. M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995a).
25. M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 103, 9669 (1995b).
26. M. J. T. Jordan and M. A. Collins, J. Chem. Phys. 104, 4600 (1996).
27. K. C. Thompson and M. A. Collins, J. Chem. Soc., Faraday Trans. 93, 871 (1997).
28. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998).
29. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998b).
30. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999).
31. T. Wu and U. Manthe, J. Chem. Phys. 119, 14 (2003).
32. R. van Harrevelt, K. Honkala, J. K. Nørskov, and U. Manthe, J. Chem. Phys. 122, 234702 (2005).
33. T. Wu, H.-J. Werner, and U. Manthe, Science 305, 2227 (2004).
34. T. Yamamoto, J. Chem. Phys. 33, 281 (1960).
35. W. H. Miller, J. Chem. Phys. 61, 1823 (1974).
36. W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983).
37. U. Manthe and W. H. Miller, J. Chem. Phys. 99, 3411 (1993).
38. F. Matzkies and U. Manthe, J. Chem. Phys. 108, 4828 (1998).
39. F. Matzkies and U. Manthe, J. Chem. Phys. 110, 88 (1999).
40. F. Matzkies and U. Manthe, J. Chem. Phys. 112, 130 (2000).
41. D. H. Zhang and J. C. Light, J. Chem. Phys. 104, 6184 (1996).
42. T. J. Park and J. C. Light, J. Chem. Phys. 88, 4897 (1988).
43. F. Matzkies and U. Manthe, J. Chem. Phys. 106, 2646 (1997).
44. U. Manthe, J. Theor. Comput. Chem. 1, 153 (2002).
45. U. Manthe and F. Matzkies, J. Chem. Phys. 113, 5725 (2000).
46. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
47. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
48. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
49. M. H. Beck and H.-D. Meyer, Z. Phys. D: At., Mol. Clusters 42, 113 (1997).
50. U. Manthe, J. Chem. Phys. 105, 6989 (1996).
51. U. Manthe and F. Matzkies, Chem. Phys. Lett. 252, 7 (1996).
52. J. M. Bowman, J. Chem. Phys. 95, 4960 (1991).
53. J. M. Bowman, D. Wang, X. Huang, F. Huarte-Larranaga, and U. Manthe, J. Chem. Phys. 114, 9683 (2001).
54. S. Carter, H. M. Shnider, and J. M. Bowman, J. Chem. Phys. 110, 8417 (1999).
55. T. J. Lee, J. M. L. Martin, and P. R. Taylor, J. Chem. Phys. 102, 254 (1995).
56. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.6, a package of ab initio programs (2003); see http://www.molpro.net
57. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO, version 2002.6, a package of ab initio programs (2003); see http://www.molpro.net
58. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
59. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 112, 3106 (2000).
60. M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994).
61. T. H. Dunning, Jr., J. Comput. Phys. 90, 1007 (1989).
62. R. A. Kendall, T. H. Dunning, Jr., and R. H. Harrison, J. Comput. Phys. 96, 6796 (1992).
63. E. Kraka, J. Gauss, and D. Cremer, J. Chem. Phys. 99, 5306 (1993).
64. K. D. Dobbs and D. A. Dixon, J. Phys. Chem. 98, 5290 (1994).
65. Y. Kurosaki and T. Takayanagi, J. Chem. Phys. 110, 10830 (1999).
66. U. Manthe and F. Matzkies, Chem. Phys. Lett. 282, 442 (1998).
67. P.-M. Marquaire, A. G. Dastidar, K. C. Manthorne, and P. D. Pacey, Can. J. Chem. 72, 600 (1994).
68. M. Berlie and D. LeRoy, Can. J. Chem. 32, 650 (1954).
69. R. A. Back and D. V. D. Auwera, Can. J. Chem. 40, 2339 (1962).
70. M. J. Kurlyo, G. A. Hollinden, and R. B. Timmons, J. Chem. Phys. 52, 1773 (1970).
71. H. Arai, S. Nagai, K. Matsuda, and M. Hatada, Radiat. Phys. Chem. 17, 151 (1981).
72. J. W. Sutherland, M.-C. Su, and J. V. Michael, Int. J. Chem. Kinet. 33, 669 (2001).