Improved formulas for the calculation of the electrostatic contribution to the intermolecular interaction energy from multipolar expansion of the electronic distribution

Journal of Physical Chemistry A

Volumn 107, Issue 48, 2003, Pages 10353-10359

  Piquemal, Jean Philip ^a   Gresh, Nohad ^b   Giessner Prettre, Claude ^a  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b Laboratoire de Pharmacochimie   (France)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; DIMERS; ELECTROSTATICS; HYDROGEN BONDS; POSITIVE IONS;

INTERMOLECULAR INTERACTION ENERGY; MULTIPOLAR EXPANSION;

MOLECULAR DYNAMICS;

EID: 0346317394     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035748t     Document Type: Article

References (43)

1. (a) Morokuma, K. J. Chem. Phys. 1971, 55, 1236.
2. (b) Dreyfus, M.; Pullman, A. Theor. Chim. Acta 1970, 19, 20.
3. (c) Kollman, P. A.; Allen, L. C. Theor. Chim. Acta 1970, 18, 399.
4. (a) Wang, J.; Kollman, P. A. J. Comput. Chem. 2001, 12, 1219.
5. (b) Jakalian, A.; Bush, B. L.; Jack, D. B.; Bayly, C. I. J. Comput. Chem. 2000, 21, 132.
6. (c) Cieplak, P.; Kollman, P. A. J. Comput. Chem. 2000, 12, 1049.
7. (d) Cieplak, P.; Cornell, W. D.; Bayly, C.; Kollman, P. A. J. Comput. Chem. 1995, 11, 1357.
8. (e) Chipot, C.; Angyan, J. G.; Maigret, B.; Scheraga, H. A. J. Phys. Chem. 1993, 97, 9788.
9. (f) Chipot, C.; Angyan, J. G.; Ferenczy, G. G.; Scheraga, H. A. J. Phys. Chem. 1993, 97, 6628.
10. (g) Bessler, B. H.; merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431.
11. (a) Dixon, R. W.; Kollman, P. A. J. Comput. Chem. 1997, 18, 1632.
12. (b) Colonna, F.; Evleth, E.; Angyan, J. G. J. Comput. Chem. 1992, 13, 1234.
13. Williams, D. E. J. Comput. Chem. 1988, 9, 745.
14. (a) Vigné-Maeder, F.; Claverie, P. J. Chem. Phys. 1988, 88, 4934.
15. (b) Stone, A. J. Chem. Phys. Lett. 1981, 81, 233.
16. (a) Dardenne, L. E.; Werneck, A. S.; Oliveira Neto, M.; Bisch, P. J. Comput. Chem. 2001, 22, 689.
17. (b) Day, P.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D. R.; Basch, H.; Cohen, D. J. Chem. Phys. 1996, 105, 1968.
18. (a) Hermida-Ramón, J. M.; Brdarski, S.; Karlström, G.; Berg, U. J. Comput. Chem. 2003, 24, 161.
19. (b) Ren, R.; Ponder, J. W. J. Comput. Chem. 2002, 23, 1497.
20. (c) Derepas, A. L.; Soudan, J. M.; Brenner, V.; Dognon, J. P.; Millié, P. J. Comput. Chem. 2002, 23, 1013.
21. (d) Gordon, M. S.; Freitag, M.; Banyopadhyay, A.; Jensen, J. H.; Kairys, V.; Stevens, W. J. J. Phys. Chem. A 2001, 105, 293.
22. (e) Mannfors, B.; Mirkin, N. G.; Palmo, K.; Krimm, S. J. Comput. Chem. 2001, 22, 1933.
23. (f) Millot, C. J.; Soetens, J. C.; Martins Costa, N. T. C.; Hodges, M. P.; Stone, A. J. J. Phys. Chem. A 1998, 102, 754.
24. (g) Gresh, N.; Claverie, P.; Pullman, A. Int. J. Quantum Chem. 1979, Symp. 11, 253.
25. Gresh, N.; Guo, H.; Kafafi, S. A.; Salahub, D. R.; Roques, B. P. J. Am. Chem. Soc. 1999, 121, 7885.
26. Beachy, M. D.; Chasman, D.; Murphy, R. B.; Halgren, T. A.; Friesner, R. A. J. Am. Chem. Soc. 1997, 119, 5908.
27. (a) Murphy, R. B.; Beachy, M. D.; Friesner, R. A.; Ringnalda, M. N. J. Chem. Phys. 1995, 103, 1481.
28. (b) Saebø, S.; Tong, W.; Pulay, P. J. Chem. Phys. 1993, 98, 2170.
29. (a) Stone, A. J. The Theory of Intermolecular Forces; Oxford University Press: Oxford, 1996.
30. (b) Claverie, P. In Intermolecular interactions. From Diatomics to Biopolymers; Pullman, B., Ed.; Academic Press
31. (a) Stevens, W. J.; Fink, W. Chem. Phys. Lett. 1987, 139, 15.
32. (b) Bagus, P. S.; Hermann, K.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1984, 80, 4378.
33. Gresh, N. Unpublished results.
34. (a) Gresh, N. J. Comput. Chem. 1995, 16, 856.
35. (b) Gresh, N.; Leboeuf, M.; Salahub, D. R. In Modelling the Hydrogen Bond; Smith, D. A., Ed.: ACS Symposium Series 569; American Chemical Society: Washington, DC, 1994; p 82.
36. (a) Freitag, M. A.; Gordon, M. S.; Jensen, J. H.; Stevens, W. J. J. Chem. Phys. 2000, 112, 7300.
37. (b) Kairys, V.; Jensen, J. H. Chem. Phys. Lett. 1999, 315, 140.
38. Stevens, W. J.; Chem. Phys. Lett. 1987, 139, 15.
39. Bagus, P. S.; Hermann, K.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1984, 80, 4378.
40. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Boatz, S. T.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1371.
41. (a) Dupuis, M.; Marquez, A.; Davidson, E. R. "HONDO 95.3" Quantum Chemistry Program Exchange (QCPE); Indiana University: Bloomington, IN 47405.
42. (b) Marquez. Private communication.
43. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.