Efficient calculation of low energy statistical rates for gas phase dissociation using umbrella sampling

Journal of Chemical Physics

Volumn 124, Issue 10, 2006, Pages

  Mella, Massimo ^a  

^a CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MONTE CARLO METHODS; RATE CONSTANTS; SAMPLING; STATISTICAL METHODS;

DISSOCIATION THRESHOLD; GAS PHASE DISSOCIATION;

DISSOCIATION;

EID: 34547139174     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2178302     Document Type: Article

References (26)

1. E. Wigner, Trans. Faraday Soc. 34, 34 (1938).
2. H. Eyring, J. Chem. Phys. 3, 107 (1935).
3. W. Forst, Theory of Unimolecular Reactions (Academic, New York, 1973).
4. L. Sun, K. Song, and W. L. Hase, Science 296, 875 (2002).
5. S. C. Ammal, H. Yamataka, M. Aida, and M. Dupuis, Science 299, 1555 (2003).
6. G. H. Peslherbe and W. L. Hase, J. Chem. Phys. 105, 7432 (1996).
7. H. W. Schranz, S. Nordholm, and B. C. Freasier, Chem. Phys. 108, 69 (1986).
8. H. W. Schranz, L. M. Raff, and D. L. Thompson, Chem. Phys. Lett. 171, 68 (1990).
9. J. W. Brady, J. D. Doll, and D. L. Thompson, J. Chem. Phys. 74, 1024 (1981).
10. H. W. Schranz, L. M. Raff, and D. L. Thompson, J. Chem. Phys. 94, 4219 (1991).
11. D. V. Shalashilin and D. L. Thompson, J. Phys. Chem. A 101, 961 (1997).
12. N. Metropolis, A. W. Rosembluth, M. N. Rosembluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
13. M. Mella and D. C. Clary, J. Chem. Phys. 119, 10048 (2003).
14. M. Mella, D. C. Clary, J.-K. Kuo, and M. L. Klein, Phys. Chem. Chem. Phys. 7, 2324 (2005).
15. M. Mella and A. Ponti, ChemPhysChem (accepted).
16. K. Honma and P. B. Armentrout, J. Chem. Phys. 121, 8307 (2004).
17. S. Yamaguchi, S. Kudoh, Y. Okada, T. Orii, K. Takeuchi, T. Ichikawa, and H. Nakai, J. Phys. Chem. A 107, 10904 (2003).
18. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977).
19. P. W. Ryan, C. R. Blakley, M. L. Vestal, and J. H. Futrell, J. Phys. Chem. 84, 561 (1980).
20. D. Smith, N. G. Adams, and M. J. Henchman, J. Chem. Phys. 72, 4951 (1980).
21. N. G. Adams, D. Smith, and M. J. Henchman, Int. J. Mass Spectrom. Ion Phys. 42, 11 (1982).
22. M. Henchman, D. Smith, and N. G. Adams, Int. J. Mass Spectrom. Ion Process. 109, 105 (1991).
23. V. G. Anicich and A. D. Sen, Int. J. Mass Spectrom. Ion Process. 172, 1 (1998).
24. L. Ojamäe, I. Shavitt, and S. J. Singer, J. Chem. Phys. 109, 5547 (1998).
25. H. Flyvbjerg and H. G. Peterson, J. Chem. Phys. 91, 461 (1989).
26. K. Song and W. L. Hase, J. Chem. Phys. 110, 6198 (1999).