Computations of solvation free energies for polyatomic ions in water in terms of a combined molecular-continuum approach

Journal of Chemical Physics

Volumn 119, Issue 15, 2003, Pages 8038-8046

  Vener, M V ^a   Leontyev, I V ^a   Basilevsky, M V ^a  

^a KARPOV INSTITUTE OF PHYSICAL CHEMISTRY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; ELECTRIC CHARGE; FREE ENERGY; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; POSITIVE IONS; SOLVENTS; WATER;

POLYATOMIC IONS;

ATOMIC PHYSICS;

EID: 0242321249     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1605945     Document Type: Article

References (56)

1. I. V. Leontyev, M. V. Vener, I. V. Rostov, M. V. Basilevsky, and M. D. Newton, J. Chem. Phys. 119, 8024 (2003) (preceding paper).
2. R. A. Marcus, J. Chem. Phys. 24, 966 (1956); 43, 679 (1965).
3. R. A. Marcus, J. Chem. Phys. 24, 966 (1956); 43, 679 (1965).
4. V. G. Levich and R. R. Dogonadze, Dokl. Akad. Nauk SSSR 124, 123 (1959).
5. J. Ulstrup, Charge Transfer Processes in Condensed Media (Springer, Berlin, 1979).
6. S. I. Pekar, Untersuchungen über die Electronentheorie der Kristalle (Akademie Verlag, Berlin, 1954).
7. A. Wallqvist and B. J. Berne, J. Phys. Chem. 97, 13 841 (1993).
8. S. W. Rick, S. J. Stuart, and B. J. Berne, J. Chem. Phys. 101, 6141 (1994).
9. S. J. Stuart and B. J. Berne, J. Phys. Chem. 100, 11 934 (1996).
10. S. W. Rick and B. J. Berne, J. Phys. Chem. B 101, 10488 (1997).
11. Y. P. Liu, K. Kim, B. J. Berne, R. A. Friesner, and S. W. Rick, J. Chem. Phys. 108, 4739 (1998).
12. M. V. Basilevsky, I. V. Rostov, and M. D. Newton, Chem. Phys. 232, 189 (1998).
13. I. V. Rostov, M. V. Basilevsky, and M. D. Newton, in Simulation of Electrostatic Interactions in Solution, edited by L. R. Pratt and G. Hummer (AIP, Melville, NY, 1999), pp. 331-349.
14. R. M. Levy and E. Gallicchio, Annu. Rev. Phys. Chem. 49, 531 (1998).
15. G. Hummer, L. R. Pratt, A. E. Garcia, and M. Neumann, in Ref. 12, p. 84.
16. S. W. Rick, in Ref. 12, pp. 114-126 and references therein.
17. M. V. Vener, I. V. Leontyev, Yu. A. Dyakov, M. V. Basilevsky, and M. D. Newton, J. Phys. Chem. B 106, 13 078 (2002).
18. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
19. C. J. Cramer and D. G. Truhlar. Chem. Rev. 99, 2161 (1999).
20. G. E. Chudinov, D. V. Napolov, and M. V. Basilevsky, Chem. Phys. 160, 41 (1992).
21. M. D. Newton, M. V. Basilevsky, and I. V. Rostov, Chem. Phys. 232, 201 (1998).
22. M. V. Basilevsky and G. E. Chudinov, Chem. Phys. 157, 327 (1991).
23. W. F. Van Gunsteren, S. R. Billeter, A. A. Eising, P. H. Hünenberger, P. Krüger, A. E. Mark, W. R. P. Scott, and I. G. Tironi, Biomolecular Simulation: The GROMOS96 Manual and User Guide (vdf Hochschulverlag AG an der ETH Zürich and BIOMOS b.v.: Zürich, Groningen, 1996).
24. T. N. Heinz, W. F. van Gunsteren, and P. H. Hünenberger, J. Chem. Phys. 115, 1125 (2001).
25. M. J. Frisch et al., GAUSSIAN 98, revision A.6, Gaussian, Inc., Pittsburgh, PA, 1998.
26. M. Kawata, S. Ten-no, S. Kato, and F. Hirata, Chem. Phys. 203, 53 (1996).
27. R. C. Rizzo and W. L. Jorgensen, J. Am. Chem. Soc. 121, 4827 (1999).
28. W. L. Jorgensen, BOSS, version 4.2, Biochemical and Organic Simulation System, User's Manual for Unix, Linux and Windows (Yale University, New Haven, CT, 2000).
29. E. Gallicchio, M. M. Kubo, and R. M. Levy, J. Phys. Chem. B 104, 6271 (2000).
30. J. Wang, W. Wang, S. Huo, M. Lee, and P. A. Kollman, J. Phys. Chem. B 105, 5055 (2001).
31. J. Florian and A. Warshel, J. Phys. Chem. B 101, 5583 (1997).
32. J. R. Pliego and J. M. Riveros, Chem. Phys. Lett. 332, 597 (2000); J. Phys. Chem. A 105, 7241 (2001).
33. J. R. Pliego and J. M. Riveros, Chem. Phys. Lett. 332, 597 (2000); J. Phys. Chem. A 105, 7241 (2001).
34. R. M. Lynden-Bell and J. C. Rasaiah, J. Chem. Phys. 107, 1981 (1997).
35. P. L. Cummins and J. E. Gready, J. Comput. Chem. 20, 1028 (1999).
36. V. Barone, M. Cossi, and J. Tomasi, J. Comput. Chem. 19, 404 (1998).
37. A. Warshel and J.-K. Hwang, J. Chem. Phys. 84, 4938 (1986); J.-K. Hwang and A. Warshel, J. Am. Chem. Soc. 109, 715 (1987).
38. A. Warshel and J.-K. Hwang, J. Chem. Phys. 84, 4938 (1986); J.-K. Hwang and A. Warshel, J. Am. Chem. Soc. 109, 715 (1987).
39. B.-C. Perng, M. D. Newton, F. O. Raineri, and H. L. Friedman, J. Chem. Phys. 104, 7153 (1996); 104, 7177 (1996).
40. B.-C. Perng, M. D. Newton, F. O. Raineri, and H. L. Friedman, J. Chem. Phys. 104, 7153 (1996); 104, 7177 (1996).
41. L. W. Ungar, M. D. Newton, and G. A. Voth, J. Phys. Chem. B 103, 7367 (1999).
42. M. Marchi, J. N. Gehlen, D. Chandler, and M. Newton, J. Am. Chem. Soc. 115, 4178 (1993).
43. K. Ando, J. Chem. Phys. 115, 5228 (2001).
44. M. D. Johnson, J. R. Miller, N. S. Green, and G. L. Closs, J. Phys. Chem. 93, 1173 (1989); J. R. Miller, B. P. Paulson, R. Bal, and G. L. Closs, ibid. 99, 6923 (1995).
45. M. D. Johnson, J. R. Miller, N. S. Green, and G. L. Closs, J. Phys. Chem. 93, 1173 (1989); J. R. Miller, B. P. Paulson, R. Bal, and G. L. Closs, ibid. 99, 6923 (1995).
46. M. V. Basilevsky, G. E. Chudinov, I. V. Rostov, Y.-P. Liu, and M. D. Newton, J. Mol. Struct.: THEOCHEM 371, 191 (1996).
47. I. V. Rostov (private communication).
48. J. S. Berne and B. J. Bader, J. Chem. Phys. 104, 1293 (1996).
49. B. J. Bader, C. M. Cords, and J. S. Berne, J. Chem. Phys. 106, 2372 (1997).
50. D. Bakowies and W. Thiel, J. Phys. Chem. 100, 10 580 (1996).
51. M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
52. L. Shao, H. A. Yu, and J. L. Gao, J. Phys. Chem. A 102, 10 366 (1998).
53. P. L. Cummins and J. E. Gready, J. Comput. Chem. 18, 1496 (1997).
54. T. Shoeib, G. D. Ruggiero, K. W. M. Siu, A. C. Hopkinson, and I. H. Williams, J. Chem. Phys. 117, 2762 (2002).
55. W. Koch and M. C. Holthausen, A Chemist Guide to Density Functional Theory (Wiley-VCH, Weinheim, 2000), Chap. 12.
56. C. P. del Valle and J. J. Novoa, Chem. Phys. Lett. 269, 401 (1997).