A potential energy surface construction scheme for accurate reaction rate calculations: General approach and a test for the H+CH4→H2+CH3 reaction

Journal of Chemical Physics

Volumn 119, Issue 1, 2003, Pages 14-23

  Wu, Tao ^a   Manthe, Uwe ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; EIGENVALUES AND EIGENFUNCTIONS; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; INTERPOLATION; PROBABILITY; QUANTUM THEORY; TEMPERATURE;

FLUX CORRELATION FUNCTIONS; MULTICONFIGURATIONAL TIME-DEPENDENT HARTREE APPROACH; POTENTIAL ENERGY SURFACES; SHEPARD INTERPOLATION; SINGULAR VALUE DECOMPOSITION; THERMAL RATE CONSTANTS; TIME-DEPENDENT SINGLE PARTICLE FUNCTIONS;

CHEMICAL REACTIONS;

EID: 0038784639     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1577328     Document Type: Article

References (47)

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. 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. J. Pu, J. Corchado, and D. Truhlar, J. Chem. Phys. 115, 6266 (2001).
11. J. Pu and D. Truhlar, J. Chem. Phys. 117, 1479 (2002).
12. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 113, 5115 (2000).
13. F. Huarte-Larranaga and U. Manthe, J. Phys. Chem. A 105, 2522 (2001).
14. J. M. Bowman, D. Wang, X. Huang, F. Huarte-Larranaga, and U. Manthe, J. Chem. Phys. 114, 9683 (2001).
15. F. Huarte-Larranaga and U. Manthe, J. Chem. Phys. 116, 2863 (2002).
16. T. Yamamoto, J. Chem. Phys. 33, 281 (1960).
17. W. H. Miller, J. Chem. Phys. 61, 1823 (1974).
18. W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983).
19. U. Manthe and W. H. Miller, J. Chem. Phys. 99, 3411 (1993).
20. F. Matzkies and U. Manthe, J. Chem. Phys. 108, 4828 (1998).
21. F. Matzkies and U. Manthe, J. Chem. Phys. 112, 130 (2000).
22. H.-D. Meyer, U. Manthe, and L. S. Cederbaum, Chem. Phys. Lett. 165, 73 (1990).
23. U. Manthe, H.-D. Meyer, and L. S. Cederbaum, J. Chem. Phys. 97, 3199 (1992).
24. M. Jordan and R. Gilbert, J. Chem. Phys. 102, 5669 (1995).
25. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994).
26. M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 102, 5647 (1995).
27. M. J. T. Jordan, K. C. Thompson, and M. A. Collins, J. Chem. Phys. 103, 9669 (1995).
28. M. J. T. Jordan and M. A. Collins, J. Chem. Phys. 104, 4600 (1996).
29. K. C. Thompson and M. A. Collins, J. Chem. Soc., Faraday Trans. 93, 871 (1997).
30. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998).
31. K. C. Thompson, M. J. T. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998).
32. R. P. A. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999).
33. M. Yang, D. H. Zhang, M. A. Collins, and S.-Y. Lee, J. Chem. Phys. 114, 4759 (2001).
34. D. H. Zhang, M. A. Collins, and S.-Y. Lee, Science, 290, 961 (2000).
35. D. H. Zhang, M. Yang, and S.-Y. Lee, J. Chem. Phys. 116, 2388 (2002).
36. D. G. Truhlar, B. C. Garret, and S. J. Klippenstein, J. Phys. Chem. 100, 12771 (1996).
37. T. V. Albu, J. C. Corchado, and D. G. Truhlar, J. Phys. Chem. A 105, 8465 (2001).
38. J. Pu and D. Truhlar, J. Chem. Phys. 116, 1468 (2002).
39. J. Pu and D. Truhlar, J. Chem. Phys. 117, 10675 (2002).
40. U. Manthe, J. Chem. Phys. 105, 6989 (1996).
41. F. Matzkies and U. Manthe, J. Chem. Phys. 110, 88 (1999).
42. D. H. Zhang and J. C. Light, J. Chem. Phys. 104, 6184 (1996).
43. F. Matzkies and U. Manthe, J. Chem. Phys. 106, 2646 (1997).
44. U. Manthe, J. Theor. Comput. Chem. 1, 153 (2002).
45. M. H. Beck, A. Jäckle, G. A. Worth, and H.-D. Meyer, Phys. Rep. 324, 1 (2000).
46. U. Manthe and F. Matzkies, Chem. Phys. Lett. 252, 7 (1996).
47. M. H. Beck and H.-D. Meyer, Z. Phys. D: At., Mol. Clusters 42, 113 (1997).