Self-consistent field, ab initio molecular orbital and three-dimensional reference interaction site model study for solvation effect on carbon monoxide in aqueous solution

Journal of Chemical Physics

Volumn 112, Issue 21, 2000, Pages 9463-9468

  Sato, Hirofumi ^a   Kovalenko, Andriy ^a   Hirata, Fumio ^a  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON MONOXIDE; ELECTRONIC STRUCTURE; HYDROGEN BONDS; INTEGRAL EQUATIONS; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; QUANTUM THEORY; SOLUTIONS; WATER;

MOLECULAR ORBITAL; MULTI CONFIGURATIONAL SELF CONSISTENT FIELD; QUANTUM CHEMICAL TREATMENT; REFERENCE INTERACTION SITE MODEL; SELF CONSISTENT FIELD; SOLVATION EFFECT;

MOLECULAR DYNAMICS;

EID: 0033688175     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481564     Document Type: Article

References (24)

1. J. Tomasi and M. Perisco, Chem. Rev. 94, 2027 (1994).
2. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); in Simple Molecular Systems at Very High Density, edited by A. Polian, P. Lebouyre, and N. Boccara (Plenum, New York, 1989), p. 455.
3. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985); in Simple Molecular Systems at Very High Density, edited by A. Polian, P. Lebouyre, and N. Boccara (Plenum, New York, 1989), p. 455.
4. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett. 214, 391 (1993); J. Chem. Phys. 100, 7443 (1994); H. Sato, F. Hirata, and S. Kato, ibid. 105, 1546 (1996).
5. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett. 214, 391 (1993); J. Chem. Phys. 100, 7443 (1994); H. Sato, F. Hirata, and S. Kato, ibid. 105, 1546 (1996).
6. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett. 214, 391 (1993); J. Chem. Phys. 100, 7443 (1994); H. Sato, F. Hirata, and S. Kato, ibid. 105, 1546 (1996).
7. F. Hirata, Bull. Chem. Soc. Jpn. 71, 1483 (1998).
8. A. Kovalenko and F. Hirata, Chem. Phys. Lett. 290, 237 (1998).
9. A. Kovalenko, S. Ten-no, and F. Hirata, J. Comput. Chem. 20, 928 (1998).
10. A. Kovalenko and F. Hirata, J. Chem. Phys. 110, 10095 (1999).
11. A. Kovalenko and F. Hirata, J. Phys. Chem. B 103, 7942 (1999).
12. A. Kovalenko and F. Hirata, J. Chem. Phys. (to be published).
13. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1976).
14. J. S. Perkyns and B. M. Pettitt, Chem. Phys. Lett. 190, 626 (1992); J. Chem. Phys. 97, 7656 (1992).
15. J. S. Perkyns and B. M. Pettitt, Chem. Phys. Lett. 190, 626 (1992); J. Chem. Phys. 97, 7656 (1992).
16. D. Beglov and B. Roux, J. Phys. Chem. B 101, 7821 (1997).
17. D. Chandler, J. D. McCoy, and S. J. Singer, J. Chem. Phys. 85, 5971 (1997); 85, 5977 (1997) .
18. D. Chandler, J. D. McCoy, and S. J. Singer, J. Chem. Phys. 85, 5971 (1997); 85, 5977 (1997) .
19. S. J. Singer and D. Chandler, Mol. Phys. 55, 621 (1985).
20. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, 1987).
21. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry (Macmillan, New York, 1982).
22. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
23. D. L. Price and J. W. Halley, J. Chem. Phys. 102, 6603 (1995).
24. M. Edén and M. H. Levitt, J. Magn. Reson., Ser. A 132, 220 (1998).