Interpolated algorithm for large-curvature tunneling calculations of transmission coefficients for variational transition state theory calculations of reaction rates

Journal of Physical Chemistry A

Volumn 106, Issue 19, 2002, Pages 4957-4960

  Fernández Ramos, Antonio ^a   Truhlar, Donald G ^b   Corchado, José C ^c   Espinosa García, Joaquín ^c  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

^b University of Minnesota ^*  (United States)

^c UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ANHARMONICITY; INTRINSIC REACTION COORDINATE; MINIMUM ENERGY PATH; POTENTIAL ENERGY SURFACE;

ALGORITHMS; CALCULATIONS; GROUND STATE; HYDROGEN; INTEGRATION; INTERPOLATION; POTENTIAL ENERGY; REACTION KINETICS;

ELECTRON TUNNELING;

EID: 0037118395     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014204t     Document Type: Article

References (31)

1. Wigner, E. Z. Phys. Chem. Abt. B 1932, 19, 203.
2. Eckart, C. Phys. Rev. 1930, 35, 1303.
3. Truhlar, D. G.; Kuppermann, A. J. Am. Chem. Soc. 1971, 93, 1840.
4. Fukui, K. Acc. Chem. Res. 1981, 14, 363.
5. 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.
6. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-h.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 2408.
7. Marcus, R. A.; Coltrin, M. E. J. Chem. Phys. 1977, 67, 2609.
8. Skodje, R. T.; Truhlar, D. G.; Garrett, B. C. J. Chem. Phys. 1982, 77, 5955.
9. Garrett, B. C.; Truhlar, D. G.; Wagner, A. F.; Dunning, T. H., Jr. J. Chem. Phys. 1983, 78, 4400.
10. Bondi, D. K.; Connor, J. N. L.; Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 1983, 78, 5981.
11. Babamov, V. K.; Marcus, R. A. J. Chem. Phys. 1978, 74, 1790.
12. Kreevoy, M. M.; Ostovi, D.; Truhlar, D. G.; Garrett, B. C. J. Phys. Chem. 1986, 90, 3766.
13. Truhlar, D. G. J. Chem. Soc., Faraday Trans. 1994, 90, 1740.
14. Garrett, B. C.; Truhlar, D. G. J. Chem. Phys. 183, 79, 4931.
15. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In Theory of Chemical Reactions; Baer, M., Ed.; CRC: Boca Raton, FL, 1985; Vol. 4, pp 65-137.
16. Garrett, B. C.; Abusalbi, N.; Kouri, D. J.; Truhlar, D. G. J. Chem. Phys. 1985, 83, 2252.
17. Garrett, B. C.; Joseph, T.; Truong, T. N.; Truhlar, D. G. Chem. Phys. 1989, 136, 271.
18. Truong, T. N.; Lu, D.-h.; Lynch, G. C.; Liu, Y.-P.; Melissas, V.; 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.
19. Liu, Y.-P.; Lu, D.-h.; González-Lafont, A.; Truhlar, D. G.; Garrett, B. C. J. Am. Chem. Soc. 1993, 115, 7806.
20. Fernández-Ramos, A.; Truhlar, D. G. J. Chem. Phys. 2001, 114, 1491.
21. Albu, T.; Corchado, J. C.; Truhlar, D. G. J. Phys. Chem. A 2001, 105, 8465.
22. Alhambra, C.; Corchado, J.; Sánchez, M. L.; Garcia-Viloca, M.; Gao, J.; Truhlar, D. G. J. Phys. Chem. B in press.
23. Renka, R. J. J. Stat. Comput. 1987, 8, 393.
24. Renka, R. J. Trans. Math. Software 1993, 19, 81.
25. Ramachandran, B.; Senekowitsch, J.; Wyatt, R. E. J. Mol. Struct. (THEOCHEM) 1996, 338, 57.
26. Kuntz, P. J.; Nemth, E. M.; Polanyi, J. C.; Rosner, S. D.; Young, C. E. J. Chem. Phys. 1966, 44, 1168.
27. Corchado, J. C.; Espinosa-García, J.; Roberto-Neto, O.; Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. 1998, 102, 4899.
28. Corchado, J. C.; Espinosa-García, J.; Truhlar, D. G. J. Chem. Phys. 2000, 112, 9375.
29. Espinosa-García, J.; Corchado, J. C. J. Chem. Phys. 2000, 112, 5731.
30. Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Villà, J.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Jackels, C. F.; Melissas, V. S.; Lynch, B. J.; Rossi, I.; Coitiño, E. L.; Fernández-Ramos, A.; Steckler, R.; Garrett, B. C.; Isaacson, A. D.; Truhlar, D. G. POLYRATE, version 8.5: University of Minnesota, Minneapolis, MN, 2000.
31. Allison, T. C.; Truhlar, D. G. In Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Ed.; World Scientific: Singapore, 1998; pp 618-712.