Effect of solvent fluctuation on the electronic transitions of formaldehyde in aqueous solution

Journal of Chemical Physics

Volumn 110, Issue 7, 1999, Pages 3484-3492

  Naka, Kazunari ^a   Morita, Akihiro ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; BAND STRUCTURE; ELECTRIC EXCITATION; ELECTRON TRANSITIONS; ELECTROSTATICS; GROUND STATE; MOLECULAR VIBRATIONS; NUMERICAL METHODS; POLARIZATION; SOLUTIONS; SOLVENTS; SPECTRUM ANALYSIS;

CHARGE RESPONSE KERNEL; ELECTROSTATIC POTENTIAL FLUCTUATIONS; REFERENCE INTERACTION SITE MODEL SELF CONSISTENT FIELD; SOLUTE ELECTRONIC POLARIZATION; SOLUTE SOLVENT RADIAL DISTRIBUTION FUNCTION; SOLVENT FLUCTUATION;

FORMALDEHYDE;

EID: 0033556809     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478216     Document Type: Article

References (31)

1. C. Reichardt, Solvents and Solvent Effects in Organic Chemistry (VCH, 1988).
2. N. J. Turro, Modern Molecular Photochemistry (University Science Books, 1991).
3. R. Cimiraglia, S. Miertus, and J. Tomasi, Chem. Phys. Lett. 80, 286 (1981).
4. R. Bonaccorsi, R. Cimiraglia, and J. Tomasi, Chem. Phys. Lett. 99, 77 (1983).
5. M. A. Aguilar, F. J. Olivares del Valle, and J. Tomasi, J. Chem. Phys. 98, 7375 (1993).
6. K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995).
7. M. L. Sánchez, M. A. Aguilar, and F. J. Olivares del Valle, J. Phys. Chem. 99, 15758 (1995).
8. J. S. Bader, C. M. Cortis, and B. J. Berne, J. Chem. Phys. 106, 2372 (1997).
9. P. R. Taylor, J. Am. Chem. Soc. 104, 5248 (1982).
10. J. T. Blair, K. Krogh-Jespersen, and R. M. Levy, J. Am. Chem. Soc. 111, 6948 (1989).
11. J. T. Blair, R. M. Levy, and K. Krogh-Jespersen, Chem. Phys. Lett. 166, 429 (1990).
12. R. M. Levy, D. B. Kitchen, J. T. Blair, and K. Krogh-Jespersen, J. Phys. Chem. 94, 4470 (1990).
13. S. E. Debolt and P. A. Kollman, J. Am. Chem. Soc. 112, 7515 (1990).
14. H. Fukunaga and K. Morokuma, J. Phys. Chem. 97, 59 (1993).
15. Y. Dimitrova and S. Peyerimhoff, J. Phys. Chem. 97, 12731 (1993).
16. G. C. Pimentel and A. L. McClellan, The Hydrogen Bond (Freeman, San Francisco, 1960).
17. H. H. Jaffe and M. Orchin, Theory and Applications of UV Spectroscopy (Wiley, New York, 1962).
18. S. Ten-no, F. Hirata, and S. Kato, Chem. Phys. Lett. 214, 391 (1993).
19. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994).
20. R. M. Levy, M. Belhadj, and D. B. Kitchen, J. Chem. Phys. 95, 3627 (1991).
21. A. Morita and S. Kato, J. Am. Chem. Soc. 119, 4201 (1997).
22. A. Morita and S. Kato, J. Chem. Phys. 108, 6809 (1998).
23. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), Chap. 1.
24. H. Sato, F. Hirata, and S. Kato, J. Chem. Phys. 105, 1546 (1996).
25. H. J. C. Berendsen, J. P. M. Postma, M. F. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
26. W. D. Cornell, P. Cieplak, C. I. Bayly, I. R. Gould, K. M. Merz, Jr., D. M. Ferguson, D. C. Spellmeyer, T. Fox, J. W. Caldwell, and P. A. Kollman, J. Am. Chem. Soc. 117, 5179 (1995).
27. G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra of Polyatomic Molecules (Van Nostrand, Princeton, 1966).
28. F. Hirata, P. J. Rossky, and B. M. Pettitt, J. Chem. Phys. 78, 4133 (1983).
29. P. J. Rossky and W. D. T. Dale, J. Chem. Phys. 73, 2457 (1980).
30. M. Kinoshita, Y. Okamoto, and F. Hirata, J. Comput. Chem. 18, 1320 (1997).
31. J. A. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem., Symp. 13, 225 (1979).