Vertical electronic excitation with a dielectric continuum model of solvation including volume polarization. I. Theory

Journal of Chemical Physics

Volumn 131, Issue 1, 2009, Pages

  Chipman, Daniel M ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; SOLVATION;

DIELECTRIC CONTINUUM MODEL; DIELECTRIC RESPONSE; ELECTRONIC EXCITATION; ELECTRONIC STRUCTURE CALCULATIONS; QUANTUM MECHANICAL; SLOW COMPONENT; VOLUME POLARIZATION;

POLARIZATION;

EID: 84962361524     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3157464     Document Type: Article

References (42)

1. C. Reichardt, Solvent and Solvent Effects in Organic Chemistry, 2nd ed. (VCH, Weinheim, 1988).
2. Y. Ooshika, J. Phys. Soc. Jpn. 0031-9015 9, 594 (1954). 10.1143/JPSJ.9.594
3. E. Lippert, Z. Elektrochem. 0372-8382 61, 962 (1957).
4. E. G. McRae, J. Phys. Chem. 0022-3654 61, 562 (1957). 10.1021/j150551a012
5. W. Liptay, Z. Naturforsch. Teil A 20, 272 (1965).
6. A. T. Amos and B. L. Burrows, Advances in Quantum Chemistry (Academic, New York, 1973), Vol. 7, p. 289.
7. C. N. R. Rao, S. Singh, and V. P. Senthilnathan, Chem. Soc. Rev. 0306-0012 5, 297 (1976). 10.1039/cs9760500297
8. W. Rettig, J. Mol. Struct. 0022-2860 84, 303 (1982). 10.1016/0022- 2860(82)85263-0
9. P. Suppan, J. Photochem. Photobiol., A 1010-6030 50, 293 (1990). 10.1016/1010-6030(90)87021-3
10. S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 0301-0104 55, 117 (1981). 10.1016/0301-0104(81)85090-2
11. N. Rega, M. Cossi, and V. Barone, Chem. Phys. Lett. 0009-2614 293, 221 (1998). 10.1016/S0009-2614(98)00757-X
12. A. Klamt and G. Schüürmann, J. Chem. Soc. [Perkin Trans.] 0300-922X 2, 799 (1993). 10.1039/p29930000799
13. T. N. Truong and E. V. Stefanovich, J. Chem. Phys. 0021-9606 103, 3709 (1995). 10.1063/1.470048
14. V. Barone and M. Cossi, J. Phys. Chem. A 1089-5639 102, 1995 (1998). 10.1021/jp9716997
15. E. Canćs, B. Mennucci, and J. Tomasi, J. Chem. Phys. 0021-9606 107, 3032 (1997). 10.1063/1.474659
16. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 0021-9606 109, 2798 (1998). 10.1063/1.476878
17. D. M. Chipman, J. Chem. Phys. 0021-9606 106, 10194 (1997). 10.1063/1.474048
18. C. -G. Zhan, J. Bentley, and D. M. Chipman, J. Chem. Phys. 0021-9606 108, 177 (1998). 10.1063/1.475371
19. D. M. Chipman, J. Chem. Phys. 0021-9606 124, 224111 (2006). 10.1063/1.2203068
20. C. -G. Zhan, D. W. Landry, and R. L. Ornstein, J. Am. Chem. Soc. 0002-7863 122, 2621 (2000). 10.1021/ja9937932
21. D. M. Chipman, J. Chem. Phys. 0021-9606 110, 8012 (1999). 10.1063/1.478729
22. D. M. Chipman, J. Chem. Phys. 0021-9606 112, 5558 (2000). 10.1063/1.481133
23. E. Canćs and B. Mennucci, J. Chem. Phys. 0021-9606 114, 4744 (2001). 10.1063/1.1349091
24. D. M. Chipman, Theor. Chem. Acc. 1432-881X 107, 80 (2002). 10.1007/s00214-001-0302-1
25. H. Ågren and K. V. Mikkelsen, J. Mol. Struct.: THEOCHEM 0166-1280 80, 425 (1991). 10.1016/0166-1280(91)89027-X
26. M. M. Karelson and M. C. Zerner, J. Phys. Chem. 0022-3654 96, 6949 (1992). 10.1021/j100196a019
27. M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, J. Chem. Phys. 0021-9606 98, 7375 (1993). 10.1063/1.464728
28. R. Cammi and J. Tomasi, Int. J. Quantum Chem., Symp. 29, 465 (1995). 10.1002/qua.560560850
29. A. Klamt, J. Phys. Chem. 0022-3654 100, 3349 (1996). 10.1021/jp950607f
30. S. A. do Monte, T. Müller, M. Dallos, H. Lischka, M. Diedenhofen, and A. Klamt, Theor. Chem. Acc. 1432-881X 111, 78 (2004). 10.1007/s00214-003- 0530-7
31. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994). 10.1021/cr00031a013
32. C. J. Cramer and D. G. Truhlar, Chem. Rev. 99, 2161 (1999). 10.1021/cr960149m
33. M. Cossi and V. Barone, J. Phys. Chem. A 1089-5639 104, 10614 (2000). 10.1021/jp000997s
34. J. Tomasi, B. Mennucci, and R. Cammi, Chem. Rev. 105, 2999 (2005). 10.1021/cr9904009
35. D. M. Chipman, J. Chem. Phys. 0021-9606 131, 014104 (2009).
36. R. A. Marcus, J. Chem. Phys. 0021-9606 24, 979 (1956). 10.1063/1.1742724
37. B. U. Felderhof, J. Chem. Phys. 0021-9606 67, 493 (1977). 10.1063/1.434895
38. H. J. Kim and J. T. Hynes, J. Chem. Phys. 0021-9606 93, 5194 (1990). 10.1063/1.459665
39. J. Jortner, Mol. Phys. 0026-8976 5, 257 (1962). 10.1080/00268976200100281
40. M. D. Newton, J. Phys. Chem. 0022-3654 79, 2795 (1975). 10.1021/j100593a001
41. A. Klamt, private communication (2009).
42. M. V. Basilevsky and G. E. Chudinov, Chem. Phys. 0301-0104 157, 327 (1991). 10.1016/0301-0104(91)89026-7