Separation between fast and slow polarizations in continuum solvation models

Journal of Physical Chemistry A

Volumn 104, Issue 46, 2000, Pages 10614-10622

  Cossi, Maurizio ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

MATHEMATICAL MODELS; PERMITTIVITY; POLARIZATION; ULTRAVIOLET SPECTROSCOPY;

NONEQUILIBRIUM SOLVATION; SOLVATOCHROMIC EFFECTS;

SOLVENTS;

EID: 0034319625     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp000997s     Document Type: Article

References (56)

1. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
2. Rivail, J. L.; Rinaldi, D.; Luiz-Lopez, M. F. Liquid State Quantum Chemistry in Computational Chemistry: Review of Current Trends; Lecszynski, J., Ed.; World Scientific: Singapore, 1995.
3. Cramer, C. J.; Truhlar, D. G. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH: New York, 1995.
4. Cramer, C. J.; Truhlar, D. G. Chem. Rev. 1999, 99, 2161.
5. Rinaldi, D.; Rivail, L.; Rguini, N. J. Comput. Chem. 1992, 13, 675.
6. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098.
7. Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799.
8. Truong, T. N.; Stefanovich, E. V. Chem. Phys. Lett. 1995, 240, 253.
9. Klamt, A.; Jonas, V.; Burger, T.; Lohrenz, J. C. W. J. Phys. Chem. A 1998, 102, 5074.
10. Dillet, V.; Rinaldi, D.; Bertran, J.; Rivail, J. L. J. Chem. Phys. 1996, 104, 9437.
11. Stefanovich, E. V.; Truong, T. N. J. Chem. Phys. 1996, 105, 2961.
12. Cossi, M.; Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327.
13. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995.
14. Mennucci, B.; Cancès, E.; Tomasi, J. J. Phys. Chem. 1997, 101, 10506.
15. Amovilli, C.; Barone, V.; Cammi, R.; Cancès, E.; Cossi, M.; Mennucci, B.; Pomelli, C. S.; Tomasi, J. Adv. Quantum Chem. 1998, 32, 227.
16. Cossi, M.; Barone, V. J. Chem. Phys. 1998, 109, 6246.
17. Mennucci, B.; Cammi, R.; Tomasi, J. J. Chem. Phys. 1999, 110, 6858.
18. Tomasi, J.; Camrrti, R.; Mennucci, B. Int. J. Quantum Chem. 1999, 75, 783.
19. Cammi, R.; Mennucci, B. J. Chem. Phys. 1999, 110, 9877.
20. Cossi, M.; Barone, V.; Robb, M. A. J. Chem. Phys. 1999, 111, 5295.
21. Marcus, R. A. J. Chem. Phys. 1956, 24, 979.
22. Kim, H. J.; Hynes, J. T. J. Am. Chem. Soc. 1992, 114, 10508;
23. J. Am. Chem. Soc. 1992, 114, 10528.
24. For a review of the bibliography related to this topic, see for instance ref 4 and references therein.
25. MiertuS, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117.
26. Cammi, R.; Tomasi, J. J. Coinput. Chem. 1995, 16, 1449.
27. Bonaccorsi, R.; Cimiraglia, R.; Tomasi, J. J. Comput. Chem. 1983, 4, 567.
28. Aguilar, M. A.; Olivares del Valle, F. J.; Tomasi, J. J. Chem. Phys. 1993, 98, 7375.
29. Cammi, R.; Tomasi, J. Int. J. Quantum Chem.: Quantum Chem. Symp. 1995, 29, 465.
30. Mennucci, B.; Cammi, R.; Tomasi, J. J. Chem. Phys. 1998, 109, 2798.
31. Cossi, M.; Barone, V. J. Chem. Phys. 2000, 112, 2127.
32. Lippert, E. Z Elektrochem. 1957, 61, 952.
33. Ooshika, Y. J. Phys. Soc. Jpn. 1954, 9, 594.
34. Bayliss; N. S.; McRae, E. G. J. Phys. Chem. 1954, 58, 1002.
35. McRae, E. G. J. Phys. Chem. 1957, 61, 562.
36. Amos, A. T.; Burrows, B. L. Adv. Quantum Chem. 1973, 7, 289.
37. Rao, C. N. R.; Singh, S.; Senthilnathan, V. P. Chem. Soc. Rev. 1976, 5, 297.
38. Sdnchez, M. L.; Aguilar, M. A.; Olivares del Valle, F. J. J. Phys. Chem. 1995, 99, 15758.
39. Serrano-Andrés, L.; Fülscher, M. P.; Karlström, G. Int. J. Quantum Chem. 1997, 65, 167.
40. Agren, H.; Mikkelsen, K. V. J. Mol. Struct. (THEOCHEM) 1991 234, 425.
41. Karelson, M. M.; Zerner, M. C. J. Phys. Chem. 1992, 96, 6949.
42. Marcus, R. A. Faraday Symp. Chem. Soc. 1975, 10, 60.
43. Truhlar, D. G.; Schenter, G. K.; Garret, B. C. J. Chem. Phys. 1993 98, 5756.
44. Basilevsky, M. V.; Chudinov, G. E.; Napolov, D. V. J. Phys. Chem 1993, 97, 3270.
45. Kim, H. J.; Hynes, J. T. J. Chem. Phys. 1990, 93, 5194.
46. Böttcher, C. J. F. Theory of electric polarization, 2nd ed.; Eisevier: New York, 1973; Vol. II.
47. Hasted, J. B. In Water: a comprehensive treatise; Franks, F., Ed.; Plenum Press: New York, 1972; Vol. I.
48. Dannhauser, W.; Cole, R. H. J. Chem. Phys. 1955, 23, 1762.
49. Brady, J. E.; Carr, P. W. J. Phys. Chem. 1985, 59, 5759.
50. Klamt, A. J. Phys. Chem. 1996, 100, 3349.
51. Li, J.; Cramer, C. J.; Truhlar, D. G. Int. J. Quantum Chem. 2000, 77, 264.
52. Pascual-Ahuir, J. L.; Silla, E.; Tunòn, I. J. Comput. Chem. 1994, 15, 1127.
53. Barone, V.; Cossi, M.; Tomasi, J. J. Chem. Phys. 1997, 107, 3210.
54. Cammi, R.; Tomasi, J. J. Comput. Chem. 1995, 16, 1449.
55. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Baboul, A. G.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian99, Development Version (Revision A.8+); Gaussian, Inc.: Pittsburgh, PA, 1998.
56. Rega, N.; Cossi, M.; Barone, V. J. Chem. Phys. 1996, 105, 11060.