Molecular dynamics simulation with the charge response kernel: Diffusion dynamics of pyrazine and pyrazinyl radical in methanol

Journal of Chemical Physics

Volumn 108, Issue 16, 1998, Pages 6809-6818

  Morita, Akihiro ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000436837     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476096     Document Type: Article

References (49)

1. Solvent Effects and Chemical Reactivity, edited by O. Tapia and J. Bertrán (Kluwer Academic, Dordrecht, 1996).
2. Structure and Reactivity in Aqueous Solution, edited by C. J. Cramer and D. G. Truhlar, Vol. 568 of ACS Symposium Series (ACS, Washington, D.C., 1994).
3. P. A. Kollman, Acc. Chem. Res. 29, 461 (1996).
4. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. M. Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
5. W. L. Jorgensen Acc. Chem. Res. 22, 184 (1989).
6. W. L. Jorgensen and J. T. -Rives, J. Am. Chem. Soc. 110, 1657 (1988).
7. N. L. Allinger, Y. H. Yuh, and J. H. Lu, J. Am. Chem. Soc. 111, 8551 (1989).
8. U. Bukert and N. L. Allinger, Molecular Mechanics, (ACS, Washington, D.C., 1982).
9. B. R. Brooks, R. E. Buccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Comput. Chem. 4, 187 (1983).
10. M. J. Elrod and R. J. Saykally, Chem. Rev. 94, 1975 (1994).
11. A. K. Rappé, C. J. Casewit, K. S. Colwell, W. A. Goddard III, and W. M. Skiff, J. Am. Chem. Soc. 114, 10024 (1992).
12. S. R. Cox, L. Y. Hsu, and D. E. Williams, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 37, 293 (1981).
13. W. L. Jorgensen and C. J. Swenson, J. Am. Chem. Soc. 107, 569 (1985).
14. A. K. Rappé and W. A. G. III, J. Phys. Chem. 95, 3358 (1991).
15. H. J. C. Berendsen, J. P. M. Postma, M. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
16. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, and M. L. Klein, Chem. J. Phys. 79, 926 (1983).
17. U. Niesar, G. Corongiu, E. Clementi. G. Kneller, and D. K. Bhattacharya, J. Phys. Chem. 94, 7949 (1990).
18. J. A. C. Rullmann and P. T. van Duijnen, Mol. Phys. 63, 451 (1988).
19. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
20. D. van Belle, M. Froeyen, G. Lippens, and S. J. Wodak, Mol. Phys. 77, 239 (1992).
21. J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990).
22. L. X. Ding, J. E. Rice, J. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 113, 2481 (1991).
23. D. N. Bernardo, Y. Ding, K. K. -Jespersen, and R. M. Levy, J. Phys. Chem. 98, 4180 (1994).
24. Y. Ding, B. N. Bernardo, K. K. -Jesperson, and R. M. Levy, J. Phys. Chem. 99, 11575 (1995).
25. M. Sprik, J. Phys. Chem. 95, 2283 (1991).
26. L. X. Ding, J. Chem. Phys. 96, 6970 (1992).
27. B. T. Thole, Chem. Phys. 59, 341 (1981).
28. J. Applequist, J. R. Carl, and K. K. Fung, J. Am. Chem. Soc. 94, 2952 (1972).
29. K. J. Miller, J. Am. Chem. Soc. 112, 8533 (1990).
30. S. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
31. A. Morita and S. Kato, J. Am. Chem. Soc. 119, 4021 (1997).
32. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids, 2nd ed. (Academic, London, 1986).
33. J. P. Boon and S. Yip, Molecular Hydrodynamics (Dover, New York, 1980).
34. M. Terazima, K. Okamoto, and N. Hirota, J. Chem. Phys. 102, 2506 (1995).
35. M. Terazima, K. Okamoto, and N. Hirota, J. Phys. Chem. 97, 13387 (1993).
36. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1991).
37. M. Sprik and M. L. Klein, J. Chem. Phys. 89, 7556 (1988).
38. S. Kuwajima and S. Warshel, J. Phys. Chem. 94, 460 (1990).
39. T. H. D. Jr. and P. J. Hay, in Methods of Electronic Structure Theory edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 3 of Modern Theoretical Chemistry, Chap. 1.
40. Handbook of Chemistry and Physics, 73rd ed., edited by D. R. Lide (CRC, Boca Raton, 1992).
41. D. J. Evans, Mol. Phys. 34, 317 (1977).
42. W. L. Jorgensen, J. Phys. Chem. 90, 1276 (1986).
43. B. Bagchi, J. Chem. Phys. 95, 467 (1991).
44. M. Terazima and K. Okamoto (private communication).
45. S. A. Adelman, Adv. Chem. Phys. 53, 61 (1983).
46. K. Okamoto, N. Hirota, and M. Terazima, J. Phys. Chem. A 101, 5380 (1997).
47. T. Frech and G. G. Hertz, Ber. Bunsenges. Phys. Chem. 89, 948 (1985).
48. H. Lemonde, Ann. Phys. 9, 560 (1938).
49. K. Okamoto, N. Hirota, and M. Terazima, J. Phys. Chem. A 101, 5269 (1997).