Rate constant turnovers: Energy spacings and mixings

Journal of Physical Chemistry B

Volumn 106, Issue 33, 2002, Pages 8479-8483

  Kosloff, Ronnie ^a   Ratner, Mark A ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON TUNNELING; ELECTRONIC STRUCTURE; ENERGY TRANSFER; HAMILTONIANS; ISOMERIZATION; KINETIC ENERGY; POTENTIAL ENERGY;

ENERGY SPACINGS;

RATE CONSTANTS;

EID: 0037158982     PISSN: 10895647     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021111i     Document Type: Article

References (35)

1. The Golden Rule is discussed in any quantum mechanics book. For example: Schatz, G.C.; Rather, M.A. Quantum Mechanics in Chemistry; Prentice-Hall and Dover: Englewood Cliffs, NJ, 1994, and New York, 2002. Messiah, A. Quantum Mechanics; Wiley: New York, 1963.
2. The Golden Rule is discussed in any quantum mechanics book. For example: Schatz, G.C.; Rather, M.A. Quantum Mechanics in Chemistry; Prentice-Hall and Dover: Englewood Cliffs, NJ, 1994, and New York, 2002. Messiah, A. Quantum Mechanics; Wiley: New York, 1963.
3. Kramers, H.A. Physica 1940, 7, 284.
4. Fleming, G.R., Hänggi, P., Eds. Activated Barrier Crossing; World Scientific: Singapore, 1993.
5. Nitzan, A. Adv. Chem. Phys. 1988, 70, 489.
6. Marcus, R.A. Annu. Rev. Phys. Chem. 1964, 15, 155.
7. Newton, M.D.; Sutin, N. Annu. Rev. Phys. Chem. 1984, 35, 437.
8. Marcus, R.A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265.
9. Barbara, P.F.; Meyer, T.J.; Ratner, M.A. J. Phys. Chem. 1996, 100, 13148.
10. Nikitin, E.E. Annu. Rev. Phys. Chem. 1999, 50, 1.
11. Linderberg, J.; Öhrn, Y. Quantum Mechanics in Chemistry; Academic: London, 1974.
12. E.g., Mort, N.F. Metal-Insulator Transitions; Taylor and Francis: London, 1974.
13. Linderberg, J.; Thulstrup, E.W. J. Chem. Phys. 1968, 49, 710.
14. Although the Hubbard model eigenvalues for this two-site problem can be found, and a general exact solution for the Hubbard chain was given by: Lieb, E.; Wu, F.Y. Phys. Rev. Lett. 1968, 20, 1445.
15. Ashkenazi, G.; Kosloff, R.; Ratner, M.A. J. Am. Chem. Soc. 1999, 121, 3386.
16. Paz, J.P.; Zurek, W.H. Phys. Rev. Lett. 1999, 82, 5181.
17. Khoshtariya, D.E.; Dolidze, T.D.; Zusman, L.D.; Waldeck, D.H. J. Phys. Chem. A 2001, 105, 1818. Goguadze, N.G.; et al. Eur. J. Biochem. 1991, 200, 423. Weaver, M.J.; et al. J. Phys. Chem. 1990, 94, 2949. Sumi, H. Chem. Phys. 1996, 212, 9. Hynes, J.T. Phys. Chem. 1986, 90, 370.
18. Khoshtariya, D.E.; Dolidze, T.D.; Zusman, L.D.; Waldeck, D.H. J. Phys. Chem. A 2001, 105, 1818. Goguadze, N.G.; et al. Eur. J. Biochem. 1991, 200, 423. Weaver, M.J.; et al. J. Phys. Chem. 1990, 94, 2949. Sumi, H. Chem. Phys. 1996, 212, 9. Hynes, J.T. Phys. Chem. 1986, 90, 370.
19. Khoshtariya, D.E.; Dolidze, T.D.; Zusman, L.D.; Waldeck, D.H. J. Phys. Chem. A 2001, 105, 1818. Goguadze, N.G.; et al. Eur. J. Biochem. 1991, 200, 423. Weaver, M.J.; et al. J. Phys. Chem. 1990, 94, 2949. Sumi, H. Chem. Phys. 1996, 212, 9. Hynes, J.T. Phys. Chem. 1986, 90, 370.
20. Khoshtariya, D.E.; Dolidze, T.D.; Zusman, L.D.; Waldeck, D.H. J. Phys. Chem. A 2001, 105, 1818. Goguadze, N.G.; et al. Eur. J. Biochem. 1991, 200, 423. Weaver, M.J.; et al. J. Phys. Chem. 1990, 94, 2949. Sumi, H. Chem. Phys. 1996, 212, 9. Hynes, J.T. Phys. Chem. 1986, 90, 370.
21. Khoshtariya, D.E.; Dolidze, T.D.; Zusman, L.D.; Waldeck, D.H. J. Phys. Chem. A 2001, 105, 1818. Goguadze, N.G.; et al. Eur. J. Biochem. 1991, 200, 423. Weaver, M.J.; et al. J. Phys. Chem. 1990, 94, 2949. Sumi, H. Chem. Phys. 1996, 212, 9. Hynes, J.T. Phys. Chem. 1986, 90, 370.
22. Brown, D.B., Ed. Mixed Valence Compounds; Reidel: Amsterdam, 1980. Taube, H. Electron-Transfer Reactions in Solution; Academic: New York, 1970. Allen, G.C.; Hush, N.S. Prog. Inorg. Chem. 1967, 83, 57.
23. Brown, D.B., Ed. Mixed Valence Compounds; Reidel: Amsterdam, 1980. Taube, H. Electron-Transfer Reactions in Solution; Academic: New York, 1970. Allen, G.C.; Hush, N.S. Prog. Inorg. Chem. 1967, 83, 57.
24. Brown, D.B., Ed. Mixed Valence Compounds; Reidel: Amsterdam, 1980. Taube, H. Electron-Transfer Reactions in Solution; Academic: New York, 1970. Allen, G.C.; Hush, N.S. Prog. Inorg. Chem. 1967, 83, 57.
25. Ondrechen, M.J.; et al. J. Phys. Chem. 1994, 98, 1123.
26. Creutz, C. Prog. Inorg. Chem. 1983, 30, 1. Creutz, C.; Taube, H. J. Am. Chem. Soc. 1973, 95, 1086.
27. Creutz, C. Prog. Inorg. Chem. 1983, 30, 1. Creutz, C.; Taube, H. J. Am. Chem. Soc. 1973, 95, 1086.
28. Demadis, K.D.; Hartshorn, C.M.; Meyer, T. J. Chem. Rev. 2001, 101, 2655.
29. Dong, Y.H.; Hupp, J.T.; Yoon, D.I. J. Am. Chem. Soc. 1993, 115, 4379. Petrov, V.; et al. J. Am. Chem. Soc. 1994, 116, 2171.
30. Dong, Y.H.; Hupp, J.T.; Yoon, D.I. J. Am. Chem. Soc. 1993, 115, 4379. Petrov, V.; et al. J. Am. Chem. Soc. 1994, 116, 2171.
31. Hush, N.S. Coord. Chem. Rev. 1984, 64, 135. Reimers, J.R.; Hush, N.S. Chem. Phys. 1996, 208, 177.
32. Hush, N.S. Coord. Chem. Rev. 1984, 64, 135. Reimers, J.R.; Hush, N.S. Chem. Phys. 1996, 208, 177.
33. Robin, M.J.; Day, P. Adv. Inorg. Chem. 1967, 10, 247.
34. True mixed-valent behavior is a bit more complex, and vibronic coupling can cause localization even for |t/D ≫ 1. Cf.: Talaga, D.S.; Zink, J.I. J. Phys. Chem. 2001, A105, 10511.
35. Similar ideas about computing the mixing changes as a function of the parametric variation of the Hamiltonian can be used to compute the appropriate matrix elements or potentials. E.g.: Prezhdo, O.V.; Kindt, J.T.; Tully, J.C. J. Chem. Phys. 1999, III, 7818.