Optimal choice of dividing surface for the computation of quantum reaction rates

Journal of Physical Chemistry B

Volumn 109, Issue 14, 2005, Pages 6491-6499

  Predescu, Cristian ^a   Miller, William H ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIMOLECULAR REACTIONS; CORRELATION FUNCTIONS; QUANTUM REACTION RATES; RE-CROSSING FLUX;

ALGORITHMS; APPROXIMATION THEORY; COMPUTATIONAL METHODS; CORRELATION METHODS; HAMILTONIANS; OPTIMIZATION; REACTION KINETICS;

QUANTUM THEORY;

EID: 17444376036     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp040593q     Document Type: Article

References (22)

1. Yamamoto, T. J. Chem. Phys. 1960, 33, 281.
2. Miller, W. H. J. Chem. Phys. 1974, 61, 1823.
3. Miller, W. H.; Schwartz, S. D.; Tromp, J. W. J. Chem. Phys. 1983, 79, 4889.
4. Miller, W. H. J. Phys. Chem. A 1998, 102, 793.
5. Voth, G. A.; Chandler, D.; Miller, W. H. J. Phys. Chem. 1989, 93, 7009.
6. Craig, I. R., Manalopoulos, D. E. J. Chem. Phys., in press.
7. Thirumalai, D.; Berne, B. J. J. Chem. Phys. 1983, 79, 5029.
8. Yamashita, K.; Miller, W. H. J. Chem. Phys. 1985, 82, 5475.
9. Rabani, E.; Krilov, G.; Berne, B. J. J. Chem. Phys. 2000, 112, 2605.
10. Sim, E.; Krilov, G.; Berne, B. J. J. Phys. Chem. A 2001, 105, 2824.
11. Predescu, C. Phys. Rev. E 2004, 70, 066705.
12. Miller, W. H.; Zhao, Y.; Ceotto, M.; Yang, S. J. Chem. Phys. 2003, 119, 1329.
13. Miller, W. H.; Ceotto, M.; Yang, S. J. Chem. Phys., in press.
14. Wigner, E. P. J. Chem. Phys. 1937, 5, 720.
15. Wigner, E. P. Trans. Faraday Soc. 1938, 34, 29.
16. Keck, J. C. Adv. Chem. Phys. 1967, 13, 85.
17. Pechukas, P.; McLafferty, F. J. J. Chem. Phys. 1973, 58, 1622.
18. Amini, A. M.; Herman, M. F. J. Chem. Phys. 1993, 99, 5087.
19. Baym, G.; Mermin, D. J. Math. Phys. 1961, 2, 232.
20. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
21. Simon, B. Functional Integration and Quantum Physics; Academic: London, 1979.
22. Predescu, C.; Doll, J. D. J. Chem. Phys. 2002, 117, 7448.