Water polarizability in condensed phase: Ab initio evaluation by cluster approach

Journal of Computational Chemistry

Volumn 23, Issue 15, 2002, Pages 1466-1471

  Morita, Akihiro ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

Ab initio; Exchange repulsion; Polarizability; Supermolecule; Water

Indexed keywords

CALCULATIONS; ELECTRIC FIELDS; HYDROGEN BONDS; MOLECULAR DYNAMICS; MONTE CARLO METHODS; POLARIZATION; PROBABILITY DENSITY FUNCTION; THERMODYNAMIC PROPERTIES;

CONDENSED PHASE; DENSITY FUNCTIONAL CALCULATIONS; ELECTRONIC POLARIZABILITY; ELECTRONIC POLARIZATION; EXCHANGE REPULSION; INTERMOLECULAR INTERACTIONS; QUANTUM CHEMICAL CALCULATIONS; SIMPLE POINT CHARGE; SUPERMOLECULE; WATER POLARIZABILITY;

WATER;

EID: 0037202626     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.10169     Document Type: Article

References (40)

1. Hirschfelder, J. O.; Curtiss, C. F.; Bird, R. B. Molecular Theory of Gases and Liquids; Wiley: New York; p 1954.
2. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids, vol. 1: Fundamentals; Oxford Univ. Press: New York, 1984.
3. Berendsen, H.J.C.; Postma, J.P.M.; Van Gunsteren, M. F.; Hermans, J. In Intermolecular Forces; Pullman, B., Ed.; Reidel: Dordrecht, 1981.
4. Lide, D. R., Ed. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 2000; 81st ed.
5. Morita, A.; Kato, S. J Chem Phys 1999, 110, 11987.
6. Reis, H.: Raptis, S. G.; Papadopoulous, M. G. Chem Phys 2001, 263. 301.
7. Gubskaya, A. V.; Kusalik, P. G. Mol Phys 2001, 99, 1107.
8. Jungwirth, P.; Tobias, D. J. J Phys Chem A 2002, 106, 379.
9. Dang, L. X.; Rice, J. E.; Caldwell, J.; Kollman, P. A. J Am Chem Soc 1991, 113, 2481.
10. Ding, Y.; Bernardo, B. N.; Jesperson, K.; Levy, R. M. J Phys Chem 1995, 99, 11575.
11. Morita, A.; Kato, S. J Chem Phys 1998, 108, 6809.
12. Millot, C.; Soetens, J.-C.; Martins Costa, M. T. C.; Hodges, M. P.; Stone, A. J. J Phys Chem A 1998, 102, 754, and references therein.
13. Groenenboom, G. C.; Mas, E. M.; Bukowski, R.; Szalewicz, K.; Wormer, P. E. S.; van del Avoird, A. Phys Rev Lett 2000, 84, 4072.
14. Burnham, C. J.; Xantheas, S. S. J Chem Phys 2002 116, 1500.
15. Fowler, P. W.; Madden, P. A. Mol Phys 1983, 49, 913.
16. Fowler, P. W.; Madden, P. A. Phys Rev B 1984, 29, 1035.
17. Stern, H.A.; Rittner, F.; Berne, B. J.; Friesner, R. A. J Chem Phys 2001, 115, 2237.
18. in het Panhuis, M.; Popelier, P. L. A.; Munn, R. W.; Ángyán, J. G. J Chem Phys 2001, 114, 7951.
19. Van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem Rev 1994, 94, 1873.
20. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J Phys Chem 1987, 91, 6269.
21. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford Univ. Press: New York, 1991.
22. Iuchi, S.; Morita, A.: Kato, S. J Phys Chem B 2002, 106, 3466.
23. Woon, D. E.; Dunning, T. H. Jr. J Chem Phys 1994, 100, 2975.
24. Binkley, J. S.; Pople, J. A.; Hehre, W. J. J Am Chem Soc 1980, 102, 939.
25. Becke, A. D. J Chem Phys 1993, 98, 5648.
26. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
27. Kristyán, S.; Pulay, P. Chem Phys Lett 1994, 229, 175.
28. Pérez-Jordá, J. M.; Becke, A. D. Chem Phys Lett 1995, 233, 134.
29. Tsuzuki, S.; Lüthi, H. P. J Chem Phys 2001, 114, 3949.
30. Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. J Chem Phys 2001, 115, 8748.
31. Mennucci, B.; Amovilli, C.; Tomasi, J. Chem Phys Lett 1998, 286, 221.
32. MoØller, C.; Plesset, M. S. Phys Rev 1934, 46, 618.
33. Szczêœniak, M. M.; Scheiner, S. J Chem Phys 1984, 80, 1535.
34. Tao, F.-M. J Chem Phys 1993, 98, 3049.
35. Frisch, M. J., et al. Gaussian 98, Revision A.11.1; Gaussian, Inc.: Pittsburgh, PA 2001.
36. Dunning, T. H., Jr. J Chem Phys 1989, 90, 1007.
37. This discussion need not explicitly deal with the polarization anisotropy, as justified in Appendix B of ref. 5.
38. Cammi, R.; Cossi, M.; Tomasi, J. J Chem Phys 1996, 104, 4611.
39. Oki, M., et al., Ed.; Kagaku Binran (Japanese); Maruzen; Tokyo, 1993; 4th ed.
40. 3 = 9.920 a.u. in ref. 39. We adopt here the former, newer publication.