A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to Isotropic and anisotropic dielectrics

Journal of Chemical Physics

Volumn 107, Issue 8, 1997, Pages 3032-3041

  Cances E ^a   Mennucci, B ^b   Tomasi, J ^b  

^a UNIVERSITÉ PARIS EST   (France)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CALCULATIONS; COMPUTATIONAL METHODS; CONTINUUM MECHANICS; DIELECTRIC MATERIALS; FINITE ELEMENT METHOD; MATHEMATICAL MODELS; MATHEMATICAL OPERATORS; PERMITTIVITY; PHASE COMPOSITION; POLARIZATION;

ANISOTROPIC DIELECTRICS; IONIC SOLUTIONS; LINEARIZED POISSON-BOLTZMANN EQUATION; POISSON OPERATOR; POLARIZABLE CONTINUUM MODEL; STANDARD ISOTROPIC LIQUIDS; TENSORIAL PERMITTIVITY;

INTEGRAL EQUATIONS;

EID: 0031209054     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474659     Document Type: Article

References (28)

1. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
2. S. Miertuš, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
3. R. Cammi and J. Tomasi, J. Comput. Chem. 16, 1449 (1995).
4. P. Debye, Phys. Z. 13, 97 (1912).
5. H. Sack, Phys. Z 27, 206 (1926).
6. H. Block and S. Walker, Chem. Phys. Lett. 19, 363 (1973).
7. J. M. Abboud and R. W. Taft, J. Phys. Chem. 83, 412 (1979).
8. T. Abe, J. Phys. Chem. 90, 713 (1986).
9. M. Cossi, B. Mennucci, and J. Tomasi, Chem. Phys. Lett. 228, 165 (1994).
10. D. L. Beveridge and G. W. Schnuelle, J. Phys. Chem. 79, 2562 (1975).
11. M. H. Abraham, J. Liszi, and L. Mészáros, J. Chem. Phys. 70, 2491 (1979).
12. H. Hoshi, M. Sakurai, Y. Inoue, and R. Chûjô, J. Chem. Phys. 87, 1107 (1987).
13. R. Bonaccorsi, E. Scrocco and J. Tomasi, Int. J. Quantum Chem. 29, 717 (1986).
14. B. Mennucci, M. Cossi, and J. Tomasi, J. Chem. Phys. 102, 6837 (1995).
15. B. Mennucci, M. Cossi, and J. Tomasi, J. Phys. Chem. 100, 1807 (1996).
16. W. Hackbusch, Integral Equations-Theory and Numerical Treatment (Birkhäuser Verlag, Basel, Switzerland, 1995).
17. E. Cancès and B. Mennucci, J. Math. Chem. (submitted).
18. J. L. Pascual-Ahuir, E. Silla, J. Tomasi, and R. Bonaccorsi, J. Comput. Chem. 8, 778 (1987).
19. M. Cossi, M. Mennucci, and R. Cammi, J. Comput. Chem. 17, 57 (1996).
20. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
21. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
22. A. Bondi, J. Phys. Chem. 68, 441 (1964).
23. 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).
24. D. M. Chipman, J. Chem. Phys. 104, 3276 (1996).
25. B. Mennucci and J. Tomasi, J. Chem. Phys. 106, 5151 (1997).
26. A. Klamt and V. Jonas, J. Chem. Phys. 105, 9972 (1996).
27. I. Mayer, Chem. Phys. Lett. 97, 270 (1983).
28. E. Cancès and B. Mennucci (in preparation).