Electronic structure and solvation structure of [Ru(CN)6]4-/3- in aqueous solution: A RISM-SCF study

Journal of Molecular Liquids

Volumn 136, Issue 3, 2007, Pages 194-198

  Sato, Hirofumi ^a   Kawamoto, Ippei ^a   Yokogawa, Daisuke ^a   Sakaki, Shigeyoshi ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

Aqueous solution; Electronic structure; Metal complexes; RISM SCF; Solvation structure

Indexed keywords

ELECTRONIC STRUCTURE; MATHEMATICAL MODELS; RUTHENIUM COMPOUNDS; SOLVATION;

RISM-SCF; SOLVATION STRUCTURE;

METAL COMPLEXES;

EID: 35648984029     PISSN: 01677322     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molliq.2007.08.009     Document Type: Article

References (21)

1. Tominaga K., Kliner D.A.V., Johnson A.E., Levinger N.E., and Barbara P.F. J. Chem. Phys. 98 (1993) 1228
2. Gentil L.A., Navaza A., Olabe J.A., and Rigotti G.E. Inorg. Chim. Acta 179 (1991) 89
3. Olabe J.A., Gentil L.A., Rigotti G.E., and Navaza A. Inorg. Chem. 23 (1984) 4297
4. Kautz J.A., and Symes R.C. Acta Crystallogr. C59 (2003) i89
5. Pierloot K., Van Praet E., Vanquickenborne L.G., and Roos B.O. J. Phys. Chem. 97 (1993) 12220
6. Zeng J., Hush N.S., and Reimers J.R. J. Phys. Chem. 99 (1995) 10459
7. Zeng J., Hush N.S., and Reimers J.R. J. Am. Chem. Soc. 118 (1996) 2059
8. Chandler D., and Andersen H.C. J. Chem. Phys. 57 (1972) 1930
9. Hirata F., and Rossky P.J. Chem. Phys. Lett. 83 (1981) 329
10. Ten-no S., Hirata F., and Kato S. Chem. Phys. Lett. 214 (1993) 391
11. Ten-no S., Hirata F., and Kato S. J. Chem. Phys. 100 (1994) 7443
12. Sato H., Hirata F., and Kato S. J. Chem. Phys. 105 (1996) 1546
13. Sato H., and Hirata F. J. Phys. Chem., A 106 (2002) 2300
14. Hirata F., Sato H., Ten-no S., and Kato S. In: Gao J., and Thompson M.A. (Eds). Combined Quantum Mechanical and Molecular Mechanical Methods (1998), American Chemical Society, Washington DC
15. Hirata F., Sato H., Ten-no S., and Kato S. In: Becker M.O., MacKerell Jr. D.A., Roux B., and Watanabe M. (Eds). Computational Biochemistry and Biophysics (2001), Marcel Dekker Inc., New York
16. Morita A., and Kato S. J. Phys. Chem., A 106 (2002) 3909
17. Dunning Jr. T.H., and Hay P.J. In: Shaefer III H.F. (Ed). Chapter 1 in "Methods of Electronic Structure Theory" (1977), Plenum Press, N.Y. 1-27
18. Stevens W.J., Basch H., Krauss M., and Jasien P. Can. J. Chem. 70 (1992) 612
19. Lebedev V.I., and Laikov D.N. Dokl., Math. 59 (1999) 477
20. Berendsen H.J.C., Postma J.P.M., van Gunstern W.F., and Hermans J. In: Pullmann B. (Ed). In Intermolecular Forces (1981), Reidel, Dordrecht
21. Jorgensen W.L., and Swenson C.J. J. Am. Chem. Soc. 107 (1985) 569