Calculation of electrostatic and polarization energies from electron densities

Journal of Chemical Physics

Volumn 120, Issue 7, 2004, Pages 3152-3157

  Ma, Yuguang ^a   Politzer, Peter ^a  

^a UNIVERSITY OF NEW ORLEANS   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENT BONDS; POLARIZATION ENERGIES;

ADSORPTION; CARRIER CONCENTRATION; CHEMICAL BONDS; COMPUTATIONAL METHODS; COMPUTER SIMULATION; DIMERS; HAMILTONIANS; INTEGRATION; MATRIX ALGEBRA; MOLECULAR DYNAMICS; MONTE CARLO METHODS;

ELECTROSTATICS;

EID: 1642333149     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1640991     Document Type: Article

References (43)

1. P. Hobza and R. Zahradnik, Int. J. Quantum Chem. 42, 581 (1992).
2. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 94, 1723 (1994).
3. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. 94, 1887 (1994).
4. B. Jeziorski and K. Szalewicz, in Encyclopedia of Computational Chemistry, edited by P. von R. Schleyer (Wiley, New York, 1998), Vol. 2, p. 1376.
5. O. Engkvist, P.-O. Astrand, and G. Karlstrom, Chem. Rev. 100, 4087 (2000).
6. G. Chalasinski and M. M. Szczesniak, Chem. Rev. 100, 4227 (2000).
7. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
8. C. J. Cramer and D. G. Truhlar, Chem. Rev. 99, 2161 (1999).
9. J. Karle and L. Huang, J. Mol. Struct. 647, 9 (2003).
10. W. Saenger, Principles of Nucleic-Acid Structure (Springer-Verlag, New York, 1984).
11. C. A. Hunter, J. Singh, and J. M. Thornton, J. Mol. Biol. 218, 837 (1991).
12. P. Politzer, P. R. Laurence, and K. Jayasuriya, Environ. Health Perspect. 61, 191 (1985).
13. G. Naray-Szabo and G. G. Ferenczy, Chem. Rev. 95, 829 (1995).
14. J. Sauer, P. Ugliengo, E. Garrone, and V. R. Saunders, Chem. Rev. 94, 2095 (1994).
15. A. K. Rappe and E. R. Bernstein, J. Phys. Chem. A 104, 6117 (2000).
16. K. Szalewicz, S. J. Cole, W. Kolos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988), and references cited.
17. E. R. Davidson and S. J. Chakravorty, Chem. Phys. Lett. 217, 48 (1994).
18. F. B. van Duijneveldt, J. G. C. M. van Duijneveldt-van de Rijdt, and J. H. van Lenthe, Chem. Rev. 94, 1873 (1994).
19. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
20. J. H. van Lenthe, J. G. C. M. van Duijneveldt-van de Rijdt, and F. B. van Duijneveldt, Adv. Chem. Phys. 69, 521 (1987).
21. S. C. Racine and E. R. Davidson, J. Phys. Chem. 97, 6367 (1993).
22. S. J. Chakravorty and E. R. Davidson, J. Phys. Chem. 97, 6373 (1993).
23. J. Langlet, J. Caillet, J. Berges, and P. Reinhardt, J. Chem. Phys. 118, 6157 (2003).
24. K. Szalewicz and B. Jeziorski, J. Chem. Phys. 109, 1198 (1998).
25. C. Chipot, F. Dehez, J. Angyan, C. Millot, M. Orozco, and F. J. Luque, J. Phys. Chem. A 105, 11505 (2001).
26. C. E. Dykstra, Chem. Rev. 93, 2339 (1993).
27. G. Karlstrom, Theor. Chim. Acta 60, 535 (1982).
28. J. L. Banks, G. A. Kaminski, R. Zhou, D. T. Mainz, B. J. Berne, and R. A. Friesner, J. Chem. Phys. 110, 741 (1999).
29. Gavezzott, J. Phys. Chem. B 106, 4145 (2002).
30. A. Gavezzott, J. Phys. Chem. B 107, 2344 (2003).
31. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 98, Revision A.5, Gaussian, Inc., Pittsburgh, PA, 1998.
32. R. F. W. Bader, M. T. Carroll, J. R. Cheeseman, and C. Chang, J. Am. Chem. Soc. 109, 7968 (1987).
33. J. Bentley, J. Phys. Chem. A 102, 6043 (1998).
34. G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, and M. Quack, J. Chem. Phys. 116, 690 (2002).
35. K. Morokuma, J. Chem. Phys. 55, 1236 (1971).
36. K. Kitaura and K. Morokuma, Int. J. Quantum Chem. 10, 325 (1976).
37. K. Morokuma and K. Kitaura, in Chemical Applications of Atomic and Molecular Electrostatic Potentials, edited by P. Politzer and D. G. Truhlar (Plenum, New York, 1981), Chap. 10.
38. V. Kairys and J. H. Jensen, Chem. Phys. Lett. 315, 140 (1999).
39. M. L. Leininger, I. M. B. Nielsen, M. E. Colvin, and C. L. Janssen, J. Phys. Chem. A 106, 3850 (2002).
40. J. N. Murrell and J. J. C. Teixeira-Dias, Mol. Phys. 19, 521 (1970).
41. I. Nobeli and S. L. Price, J. Phys. Chem. A 103, 6448 (1999).
42. W. Chen and M. S. Gordon, J. Phys. Chem. 100, 14316 (1996).
43. W. J. Stevens and W. H. Fink, Chem. Phys. Lett. 139, 15 (1987).