Linear response theory for the polarizable continuum model

Journal of Chemical Physics

Volumn 110, Issue 20, 1999, Pages 9877-9886

  Cammi, Roberta ^a   Mennucci, Benedetta ^b  

^a UNIVERSITY OF PARMA   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84962349413     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478861     Document Type: Article

References (50)

1. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
2. R. Cammi and J. Tomasi, J. Comput. Chem. 16, 1449 (1995).
3. S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
4. C. Amovilli, V. Barone, R. Cammi, E. Cancès, M. Cossi, B. Mennucci, C. S. Pomelli, and J. Tomasi, Adv. Quantum Chem. 32, 227 (1998).
5. (a) E. Cancès and B. Mennucci, J. Math. Chem. 23, 309 (1998);
6. (b) E. Cancès, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3031 (1997);
7. (c) B. Mennucci, E. Cancès, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997).
8. (a) R. Cammi and J. Tomasi, J. Chem. Phys. 100, 7495 (1994);
9. R. Cammi and J. Tomasi, J. Chem. Phys. 101, 3888 (1994).
10. (a) R. Cammi, M. Cossi, and J. Tomasi, J. Chem. Phys. 104, 4611 (1996).
11. (b) R. Cammi, M. Cossi, B. Mennucci, and J. Tomasi, J. Chem. Phys. ibid. 105, 10556 (1996).
12. R. Cammi and J. Tomasi, Int. J. Quantum Chem. 60, 1165 (1996).
13. (a) Y. Ooshika, J. Phys. Soc. Jpn. 9, 594 (1954);
14. (b) R. Marcus, J. Chem. Phys. 24, 966 (1956);
15. (c) E. G. McRae, J. Phys. Chem. 61, 562 (1957);
16. (d) S. Basu, Adv. Quantum Chem. 1, 145 (1964);
17. (e) V. G. Levich, Adv. Electrochem. Electrochem. Eng. 4, 249 (1966), for older studies;
18. (f) H. J. Kim and J. T. Hynes, J. Chem. Phys. 93, 5194 (1990);
19. (g) H. J. Kim and J. T. Hynes, J. Chem. Phys. 93, 5211 (1990);
20. (h) A. M. Berezhkosvskii, Chem. Phys. 164, 331 (1992);
21. (i) M. V. Basilevski, and G. E. Chudinov, Chem. Phys. ibid. 144, 155 (1990);
22. (j) M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, J. Chem. Phys. 98, 7375 (1993);
23. (k) R. Cammi, J. Tomasi, Int. J. Quantum Chem., Quantum Chem. Symp. 29, 465 (1995);
24. (l) K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995), for more recent ones.
25. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998).
26. S. Yomosa, J. Phys. Soc. Jpn. 35, 1738 (1973).
27. D. Rinaldi and J.-L. Rivail, Theor. Chim. Acta 32, 57 (1973).
28. J. E. Sanhueza, O. Tapia, W. G. Laidlaw, and M. Trsic, J. Chem. Phys. 70, 3096 (1979).
29. H. Hoshi, M. Sakurai, Y. Inoue, and Chujo, J. Chem. Phys. 87, 1107 (1987).
30. R. Moccia, Int. J. Quantum Chem. 8, 293 (1974).
31. R. McWeeny, Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992).
32. P. Jörgensen and J. Simons, Second-Quantization-Based Methods in Quantum Chemistry (Academic, New York 1981).
33. J. Yu and M. C. Zerner, J. Chem. Phys. 100, 7487 (1994).
34. A. Willets and J. E. Rice, J. Chem. Phys. 99, 426 (1993).
35. B. T. Pickup, in Methods in Computational Chemistry, edited by S. Wilson (Plenum, New York 1992), Vol. 5.
36. A. E. Hansen and T. D. Bouman, J. Chem. Phys. 82, 5035 (1985).
37. T. D. Bouman, Aa. E. Hansen, K. L. Bak, T. B. Pedersen, and R. A. Kirby, "Program RPAC, Molecular Properties Package, Version 11.0," University of Copenhagen, Denmark (1996).
38. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
39. (a) E. Cancès and B. Mennucci, J. Chem. Phys. 109, 249 (1998);
40. (b) E. Cancès, B. Mennucci, and J. Tomasi, J. Chem. Phys. ibid. 109, 260 (1998).
41. R. Cammi, B. Mennucci, and J. Tomasi, J. Am. Chem. Soc. 34, 8834 (1998).
42. (a) S. R. Marder, J. W. Perry, B. G. Temann, C. B. Gorman, S. Gilmour, S. L. Biddle, and G. Bourhill, J. Am. Chem. Soc. 115, 2524 (1993);
43. (b) F. Meyers, S. R. Marder, B. M. Pierce, and J. L. Bredas, J. Am. Chem. Soc. ibid. 116, 10703 (1994);
44. (c) S. R. Marder, C. B. Gorman, F. Meyers, J. W. Perry, G. Bourhill, J. L. Bredas, and B. M. Pierce, Science 265, 632 (1991).
45. J. Gao and C. Alhambra, J. Am. Chem. Soc. 119, 2962 (1997).
46. M. Cho, J. Phys. Chem. A 102, 703 (1998);
47. for a coherent comparison with our results it is worth noting that in this paper, the author, following a previous related paper by H-S. Kim, M. Cho, and S.-L. Jeon, J. Chem. Phys. 107, 1936 (1997), adopts a convention on the sign of the BLA parameter opposite to ours, i.e., negative values for the neutral canonical resonance form.
48. C. Reichardt, Solvents and Solvents Effects in Organic Chemistry (VCH, Wenheim 1990): table 6-2 at page 298 of the second, revised and enlarged edition.
49. R. Cammi, J. Chem. Phys. 109, 3185 (1998).
50. Y. Luo, H. Ågren, P. Jörgensen, and K. V. Mikkelsen, Adv. Quantum Chem. 26, 165 (1995), see the many references therein for a more complete knowledge of the important work done by this group on the response theory and molecular properties of molecules both in vacuo and in solution.