Development and validation of reliable quantum mechanical approaches for the study of free radicals in solution

Journal of Chemical Physics

Volumn 105, Issue 24, 1996, Pages 11060-11067

  Rega, Nadia ^a   Cossi, Maurizio ^a   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000979648     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472906     Document Type: Article

References (66)

1. V. Barone, C. Minichino, A. Grand, and R. Subra, J. Chem. Phys. 99, 6787 (1993).
2. V. Barone, A. Grand, C. Minichino, and R. Subra, J. Phys. Chem. 97, 6355 (1993).
3. V. Barone and R. Subra, J. Chem. Phys. 104, 2630 (1996).
4. V. Barone, C. Adamo, A. Grand, Y. Brunel, M. Fontecave, and R. Subra, J. Am. Chem. Soc. 117, 1083 (1995).
5. V. Barone, C. Adamo, A. Grand, F. Jolibois, Y. Brunel, and R. Subra, J. Am. Chem. Soc. 117, 12618 (1995).
6. V. Barone, Chem. Phys. Lett. 226, 392 (1994).
7. V. Barone, J. Chem. Phys. 101, 6834, 10666 (1994).
8. C. Adamo, V. Barone, and A. Fortunelli, J. Chem. Phys. 98, 8648 (1994).
9. V. Barone, Theor. Chim. Acta 91, 113 (1995).
10. V. Barone, in Recent Advances in Density Functional Methods (Part 1), edited by D. P. Chong (World Scientific, Singapore, 1995), p. 287.
11. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
12. A. Becke, J. Chem. Phys. 98, 5648 (1993).
13. M. P. Allen and D. J. Tildesley Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
14. Simulation of Liquids and Solids, Molecular Dynamics and Monte Carlo Methods in Statistical Mechanics, edited by G. Ciccotti, D. Frenkel, and I. R. McDonald (North Holland, Amsterdam, 1988).
15. H. Takase and O. Kikuchi, J. Phys. Chem. 98, 5160 (1994).
16. H. Takase and O. Kikuchi, Chem. Phys. 181, 57 (1994).
17. B. Fernandez, O. Christiansen, O. Bludsky, P. Jorgensen, and K. V. Mikkelsen, J. Chem. Phys. 104, 629 (1996).
18. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
19. J. L. Rivail and D. Rinaldi, in Computational Chemistry: Review of Current Trends, edited by J. Leszczynski (World Scientific, Singapore, 1995).
20. C. J. Cramer and D. G. Truhlar, Continuum Salvation Models in Solvent Effects and Chemical Reactivity, edited by O. Tapia and J. Bertran (Kluwer, Dordrecht, 1996).
21. M. Cossi, V. Barone, R. Cammi, and J. Tomasi, Chem. Phys. Lett. 255, 327 (1996).
22. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 117, 55 (1981).
23. GAUSSIAN 94 (Revision B. 3), M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople (Gaussian, Inc., Pittsburgh, 1995).
24. M. W. Wong, K. B. Wiberg, and M. J. Frisch, J. Am. Chem. Soc. 112, 4776 (1990).
25. J. L. Pascual-Ahuir, E. Silla, and I. Tunon, J. Comput. Chem. 15, 1127 (1994).
26. M. Cossi, B. Mennucci and R. Cammi, J. Comput. Chem. 17, 57 (1996).
27. J. Caillet and P. Claverie, Acta Cryst. B 24, 3266 (1978).
28. F. Floris and J. Tomasi, J. Comput. Chem. 10, 616 (1989);
29. F. Floris, J. Tomasi, and J. L. Pasual-Ahuir, J. Comput. Chem. ibid. 12, 784 (1991).
30. R. Pierotti, Chem. Rev. 76, 717 (1976).
31. M. Cossi, J. Tomasi, and R. Cammi, Int. J. Quantum Chem. Quantum Chem. Symp. 29, 625 (1995).
32. R. Cammi and J. Tomasi, J. Chem. Phys. 100, 7495 (1994).
33. F. J. Olivares del Valle and J. Tomasi, Chem. Phys. 150, 139 (1991).
34. J. G. Angyan, Chem. Phys. Lett. 241, 51 (1995).
35. W. Weltner, Jr., Magnetic Atoms and Molecules (van Nostrand, New York, 1983).
36. J. A. Pople, J. S. Binkley and R. Seeger, Int. J. Quantum Chem. Quantum Chem. Symp. 10, 1 (1976).
37. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
38. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).
39. H. Sekino and R. J. Bartlett, J. Chem. Phys. 82, 4225 (1985).
40. S. A. Pereira, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 100, 1425 (1994).
41. C. W. Murray, N. C. Handy and R. D. Amos, J. Chem. Phys. 98, 7145 (1993).
42. J. Baker, A. Scheiner, and J. Andzelm, Chem. Phys. Lett. 216, 380 (1994).
43. A. D. Becke, Phys. Rev. B 38, 3098 (1988).
44. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B. 37, 785 (1988).
45. D. M. Chipman, Theor. Chim. Acta 76, 73 (1989);
46. J. Chem. Phys. 54, 55 (1989).
47. S. Huzinaga, J. Chem. Phys. 42, 293 (1965).
48. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
49. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
50. C. Minichino and V. Barone, J. Chem. Phys. 100, 3717 (1994).
51. V. Barone and C. Minichino, Theochem. 330, 365 (1995).
52. E. Hirata and C. Yamada, J. Mol. Spectrosc. 96, 175 (1985) and refs. therein.
53. R. W. Fessenden and R. H. Schuler, J. Chem. Phys. 39, 2147 (1963).
54. R. W. Fessenden, J. Phys. Chem. 71, 74 (1967).
55. O. Kysel and P. Mach, Theochem. 228, 349 (1991).
56. V. Volker, A. F. Wagner, M. Frey, F. A. Neugerbauer, and J. Knappe, Proc. Nat. Acad. Sci. USA 89, 996 (1992).
57. E. Mulliez, M. Fontecave, J. Gaillard, and P. Reichard, J. Biol. Chem. 268, 2296 (1993).
58. J. Eisinger and K. G. Schulman, Proc. Acad. Sci. USA 50, 694 (1963).
59. B. L. Prudeu, W. Snipes, and W. Gordy, Proc. Nat. Acad. Sci. USA 53, 917 (1965).
60. A. H. Reddoch and S. Konishi, J. Chem. Phys. 70, 2121 (1979).
61. V. Barone, Chem. Phys. Lett, (in press).
62. V. Barone (unpublished).
63. F. J. Luque, M. Bachs, C. Aléman, and M. Orozco, J. Comput. Chem. 17, 806 (1996).
64. P. Amodeo and V. Barone, J. Am. Chem. Soc. 114, 9085 (1992).
65. V. Barone and C. Adamo, J. Phys. Chem. 99, 15062 (1995).
66. C. Adamo, M. Cossi, and V. Barone, J. Phys. Chem. (in press).