Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method: Application to Menshutkin-type reactions

Journal of Chemical Physics

Volumn 119, Issue 3, 2003, Pages 1601-1610

  Ohmiya, Kazuhiro ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STRUCTURE; HAMILTONIANS; MATHEMATICAL MODELS; SOLUTIONS; SOLVENTS;

POLARIZABLE CONTINUUM MODEL (PCM);

REACTION KINETICS;

EID: 0042266297     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1580803     Document Type: Article

References (50)

1. J. Tomasi and M. Persico, Chem. Rev. (Washington, D.C.) 94, 2027 (1994).
2. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 (1991).
3. C. C. Chanbers, G. D. Hawkins, C. J. Cramer, and D. G. Truhlar, J. Comp. Physiol. 100, 16385 (1996).
4. J. Gao, Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boud (VCH, New York, 1995), Vol. 7, p. 115.
5. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett. 214, 391 (1993).
6. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994).
7. K. Naka, A. Morita, and S. Kato, J. Chem. Phys. 110, 3484 (1998).
8. T. Ishida, F. Hirata, and S. Kato, J. Chem. Phys. 110, 11423 (1999).
9. H. A. Kramers, Physica (Amsterdam) 7, 284 (1940).
10. R. F. Grote and J. T. Hynes, J. Chem. Phys. 73, 2715 (1980).
11. S. Lee and J. T. Hynes, J. Chem. Phys. 88, 6853 (1988).
12. E. Pollak, S. Tucker, and B. J. Berne, Phys. Rev. Lett. 65, 1399 (1990).
13. G. K. Schenter, R. P. MaRae, and B. C. Garrett, J. Chem. Phys. 97, 9116 (1992).
14. D. G. Truhlar, G. K. Schenter, and B. C. Garrett, J. Chem. Phys. 98, 5756 (1993).
15. Y-Y. Chuang and D. G. Truhlar, J. Am. Chem. Soc. 121, 10157 (1999).
16. W. J. Miller, N. C. Handy, and J. E. Adams, J. Chem. Phys. 72, 99 (1980).
17. S. Kato and K. Morokuma, J. Chem. Phys. 73, 3900 (1980).
18. K. Fukui, S. Kato, and H. Fujimoto, J. Am. Chem. Soc. 97, 1 (1975).
19. J. Gao, J. Am. Chem. Soc. 113, 7796 (1991).
20. J. Gao and X. Xia, J. Am. Chem. Soc. 115, 9667 (1993).
21. V. Dillet, D. Rinaldi, J. Bertrán, and J-L. Rivail, J. Chem. Phys. 104, 9437 (1996).
22. T. N. Truong, T. T. Truong, and E. V. Stefanovich, J. Chem. Phys. 107, 1881 (1997).
23. C. Amovilli, B. Mennucci, and F. M. Floris, J. Phys. Chem. B 102, 3023 (1998).
24. K. Naka, H. Sato, A. Morita, F. Hirata, and S. Kato, Theor. Chem. Acc. 102, 165 (1999).
25. H. Hirao, Y. Nagae, and M. Nagaoka, Chem. Phys. Lett. 348, 350 (2001).
26. H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. 105, 1546 (1996).
27. K. Ohmiya and S. Kato, Chem. Phys. Lett. 348, 75 (2001).
28. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984).
29. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. 70, 612 (1992).
30. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. von R. Schleyer, J. Comput. Chem. 4, 294 (1983).
31. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
32. M. M. Francl, W. J. Petro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D.J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
33. S. Huzinaga, Gaussian Basis Sets for Molecular Calculations (Elsevier, Amsterdam, 1984).
34. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
35. H. J. C. Brendsen, J. P. M. Postma, W. F. von Gustern, and J. Hermas, in Intermolecular Forces, edited by B. Pullman (Reidel, Dodrecht, 1981).
36. W. D. Cornell, P. Ciepeck, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
37. G. Archontis and M. Karplus, J. Chem. Phys. 105, 11246 (1998).
38. S. H. Chong and F. Hirata, J. Chem. Phys. 111, 3654 (1999).
39. K. Okamoto, S. Fujui, and S. Shingu, Bull. Chem. Soc. Jpn. 40, 1920 (1967).
40. K. Okamoto, S. Fukui, I. Nitta, and S. Shingu, Bull. Chem. Soc. Jpn. 40, 2354 (1967).
41. M. P. Allen and D. J. Tildelley, Computer Simulations of Liquids (Clarendon, Oxford, 1987).
42. S. Saito and I. Ohmine, J. Chem. Phys. 102, 3566 (1995).
43. I. M. Svishchev and A. Y. Zassetsky, J. Chem. Phys. 112, 1367 (2000).
44. F. Hirata, B. M. Petitt, and P. J. Rossky, J. Chem. Phys. 77, 509 (1982).
45. M. Maroncelli and G. R. Fleming, J. Chem. Phys. 89, 5044 (1988).
46. K. Ando and S. Kato, J. Chem. Phys. 95, 5966 (1991).
47. B. J. Gertner, K. R. Wilson, and J. T. Hynes, J. Chem. Phys. 90, 3537 (1989).
48. J. P. Bergsma, B. J. Gertner, K. R. Wilson, and J. T. Hynes, J. Chem. Phys. 86, 1356 (1987).
49. B. J. Gertner, J. P. Bergsma, K. R. Wilson, and J. T. Hynes, J. Chem. Phys. 86, 1377 (1987).
50. S. E. Huston, J. P. Rossky, and D. A. Zichi, J. Am. Chem. Soc. 111, 5680 (1989).