Solvent effect on vertical electronic transitions by the polarizable continuum model

Journal of Chemical Physics

Volumn 112, Issue 5, 2000, Pages 2427-2435

  Cossi, Maurizio ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84961981777     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480808     Document Type: Article

References (57)

1. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
2. J. L. Rivail, D. Rinaldi, and M. F. Ruiz-Lopez, in Computational Chemistry: Review of Current Trends, edited by J. Lecszynsky (World Scientific, Singapore,1995).
3. C. J. Cramer and D. J. Truhlar, in Review of Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1995).
4. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
5. GAUSSIAN 99, Development Version (Revision A.8+) 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, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, A. G. Baboul, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998.
6. M. Cossi, V. Barone, and M. A. Robb, J. Chem. Phys. 111, 5295 (1999).
7. C. Angeli, M. Cossi, and V. Barone (unpublished).
8. E. G. MacRae, J. Chem. Phys. 61, 562 (1957).
9. S. I. Pekar, Unterschungen uber die Electrontheorie der Kristalle (Akademie, Berlin, 1954).
10. A. T. Amos and B. L. Burrows, Adv. Quantum Chem. 7, 289 (1973).
11. C. N. R. Rao, S. Singh, and V. P. Senthilnathan, Chem. Soc. Rev. 5, 297 (1976).
12. C. Reichardt, Solvents and Solvation Effects in Chemistry (VCH, Winheim, 1990).
13. H. Agren and K. V. Mikkelsen, J. Mol. Struct.: THEOCHEM 234, 425 (1991).
14. J. E. Brady and P. W. Carr, J. Phys. Chem. 89, 5759 (1985).
15. M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, J. Chem. Phys. 98, 7375 (1993).
16. A. Klamt, J. Phys. Chem. 100, 3349 (1996).
17. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 102, 2798 (1998).
18. M. Cossi and V. Barone, J. Phys. Chem. A (submitted).
19. C. Amovilli and B. Mennucci, J. Phys. Chem. B 101, 1051 (1997).
20. T. Fox and N. Rosch, Chem. Phys. Lett. 191, 33 (1992).
21. N. Rosch and M. C. Zerner, J. Phys. Chem. 98, 5817 (1994).
22. R. R. Pappalardo, M. Reguero, M. A. Robb, and M. J. Frisch, Chem. Phys. Lett. 212, 12 (1993).
23. L. Serrano-Andres, M. P. Fulscher, and G. Karlstrom, Int. J. Quantum Chem. 65, 167 (1997).
24. M. L. Sanchez, M. A. Aguilar, and F. J. Olivares del Valle, J. Phys. Chem. 99, 15728 (1995).
25. K. V. Mikkelsen, A. Cesar, H. Agren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995).
26. J. S. Bader and B. J. Berne, J. Chem. Phys. 98, 5817 (1996).
27. N. A. Besley and J. D. Hirst, J. Phys. Chem. A 102, 10791 (1998).
28. M. A. Rios and M. C. Rios, J. Phys. Chem. A 102, 1560 (1998).
29. R. A. Pierotti, Chem. Rev. 76, 717 (1976).
30. F. M. Floris and J. Tomasi, J. Comput. Chem. 10, 616 (1986).
31. F. M. Floris, J. Tomasi, and J. L. Pascual-Ahuir, J. Comput. Chem. 12, 784 (1991).
32. J. Caillet and P. Claverie, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B34, 3266 (1078).
33. M. A. Aguilar and F. J. Olivares del Valle, J. Chem. Phys. 138, 327 (1989).
34. B. Linder, J. Chem. Phys. 33, 668 (1960); 35, 371 (1961); 37, 963 (1962); Adv. Quantum Chem. 6, 203 (1971).
35. B. Linder, J. Chem. Phys. 33, 668 (1960); 35, 371 (1961); 37, 963 (1962); Adv. Quantum Chem. 6, 203 (1971).
36. B. Linder, J. Chem. Phys. 33, 668 (1960); 35, 371 (1961); 37, 963 (1962); Adv. Quantum Chem. 6, 203 (1971).
37. B. Linder, J. Chem. Phys. 33, 668 (1960); 35, 371 (1961); 37, 963 (1962); Adv. Quantum Chem. 6, 203 (1971).
38. M. Cossi, V. Barone, R. Cammi, and J. Tomasi, Chem. Phys. Lett. 255, 327 (1996).
39. A. Klamt and G. Schuurmann, J. Chem. Soc., Trans. Perkin 2 1993, 799.
40. V. Barone and M. Cossi, J. Phys. Chem. A 102, 1995 (1998); M. Cossi and V. Barone, J. Chem. Phys. 109, 6246 (1998).
41. V. Barone and M. Cossi, J. Phys. Chem. A 102, 1995 (1998); M. Cossi and V. Barone, J. Chem. Phys. 109, 6246 (1998).
42. E. Cancs, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3032 (1997); 109, 260 (1998).
43. E. Cancs, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3032 (1997); 109, 260 (1998).
44. M. Cossi, V. Barone, B. Mennucci, and J. Tomasi, Chem. Phys. Lett. 286, 253 (1998).
45. C. Amovilli, V. Barone, R. Cammi, E. Cances, M. Cossi, B. Mennucci, C. Pomelli, and J. Tomasi, Adv. Quantum Chem. 32, 227 (1998).
46. B. Mennucci, C. Amovilli, and J. Tomasi, Chem. Phys. Lett. 286, 221 (1998).
47. Description of basis sets and explanation of standard levels of theory can be found in the following: J. B. Foresman and AE.Frisch, Exploring Chemistry with Electronic Structure Methods, 2nd ed. (Gaussian Inc., Pittsburgh, 1996).
48. J. L. Pascual-Ahuir, E. Silla, J. Tomasi, and R. Bonaccorsi, J. Comput. Chem. 8, 778 (1987).
49. V. Barone, M. Cossi, and J. Tomasi, J. Chem. Phys. 107, 3210 (1997).
50. R. H. Huebner, R. J. Celotta, S. R. Mielczarek, and C. E. Kuyatt, J. Chem. Phys. 59, 5434 (1973).
51. K. N. Waltz, C. F. Koertig, and A. Kuppermann, J. Chem. Phys. 87, 3796 (1987).
52. N. L. Allinger, T. W. Stuart, and J. C. Tai, J. Am. Chem. Soc. 90, 2809 (1968).
53. P. Suppan, J. Photochem. Photobiol., A: Chemistry 50, 293 (1990).
54. N. Rega, M. Cossi, and V. Barone, J. Am. Chem. Soc. 119, 12962 (1997); 120, 5723 (1998).
55. N. Rega, M. Cossi, and V. Barone, J. Am. Chem. Soc. 119, 12962 (1997); 120, 5723 (1998).
56. B. H. Besler, K. M. Merz, Jr., and P. A. Kollman, J. Comput. Chem. 11, 431 (1990).
57. N. Rega, M. Cossi, and V. Barone (unpublished).