Nonempirical ab initio studies on inner-sphere reorganization energies of M2+(H20)6/M3+(H2O) 6 redox couples at valence basis level

International Journal of Quantum Chemistry

Volumn 61, Issue 1, 1997, Pages 117-126

  Bu, Yuxiang ^a,b   Ding, Yangjun ^a   He, Faxin ^a   Jiang, Lifu ^a   Song, Xinyu ^a  

^a QUFU NORMAL UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000258334     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1997)61:1<117::AID-QUA14>3.0.CO;2-B     Document Type: Article

References (31)

1. M. S. Tunuli and S. U. M. Khan, J. Phys. Chem. 91, 3474 (1987).
2. M. D. Newton, Int. J. Quantum Chem., Quantum Chem. Symp. 14, 363 (1980).
3. J. O'M. Bockris and S. U. M. Khan, Quantum Electrochemistry (Plenum Press, New York, 1979).
4. N. Sutin, in Progress in Inorganic Chemistry, S. J. Lippord, Ed. (Wiley, New York, 1982), Vol. 30.
5. L. A. Curtiss, J. W. Halley, and J. Hautman, Chem. Phys. 133, 89 (1989).
6. A. Gonzalez-Lafont, J. M. Lluch, A. Oliva, and J. Bertian, Chem. Phys. 111, 241 (1987).
7. P. Delahay, Chem. Phys. Lett. 87, 607 (1982); P. Dziedzic, J. Chem. Phys. 80, 5793 (1984).
8. P. Delahay, Chem. Phys. Lett. 87, 607 (1982); P. Dziedzic, J. Chem. Phys. 80, 5793 (1984).
9. Yuxiang Bu, Conghao Deng, and Xinyu Song, Chem. R. Chinese, Univ. 11(2), 137 (1995).
10. P. George and J. S. Griffith, in The Enzymes, P. D. Boyer, H. Lardy, N. Myrback, Eds. (Academic, New York, 1955), Vol. 1, Chapter 8, p. 347.
11. R. A. Marcus, J. Phys. Chem. 67, 853 (1963).
12. L. Eberson, Adv. Phys. Org. Chem. 18, 79 (1982).
13. B. A. Kowert, L. Marcoux, and A. J. Bard, J. Am. Chem. Soc. 94, 5538 (1972).
14. Z. Zhou and S. U. M. Khan, J. Phys. Chem. 93, 5292 (1989).
15. M. S. Tunuli and S. U. M. Khan, J. Phys. Chem. 89 4667 (1985).
16. M. S. Tunuli, J. Phys. Chem. 90, 1983 (1986).
17. Yuxiang Bu, J. Phys. Chem. 98, 2290 (1994).
18. Yuxiang Bu and Xinyu Song, J. Mol. Struct. (THEOCHEM) 309, 121 (1994).
19. C. C. J. Roothaan, Rev. Mod. Phys. 32, 179 (1960).
20. R. S. Mulliken, J. Mol. Struct. (THEOCHEM), 135, 159 (1986).
21. C. Roetti and E. Clementi, J. Chem. Phys. 60, 4725 (1974); E. Clementi, J. Chem. Phys. 36, 33 (1962).
22. C. Roetti and E. Clementi, J. Chem. Phys. 60, 4725 (1974); E. Clementi, J. Chem. Phys. 36, 33 (1962).
23. (a) K. Ruedenberg, Kiyosi O-Ohata, and D. G. Wilson, J. Math. Phys. 7(3), 539 (1966).
24. (b) Kiyosi O-Ohata and K. Ruedenbery, J. Math. Phys. 7(3), 547 (1966).
25. D. M. Silver and K. Ruedenbery, J. Chem. Phys. 49(10), 4301 (1968).
26. N. C. Datta and B. Sen, J. Comput. Chem. 8(1), 1 (1987).
27. C. C. J. Roothaan, J. Chem. Phys. 19(12), 1445 (1951).
28. K. Rudenberg, J. Chem. Phys. 19(12), 1459 (1951).
29. H. W. Jones, Int. J. Quantum Chem. 29, 177 (1986).
30. S. U. M. Khan and J. O'M, Bockris, J. Phys. Chem. 87, 4012 (1983).
31. R. M. Noyes, J. Am. Chem. Soc. 84, 513 (1962).