Tunneling currents in electron transfer reaction in proteins. II. Calculation of electronic superexchange matrix element and tunneling currents using nonorthogonal basis sets

Journal of Chemical Physics

Volumn 105, Issue 24, 1996, Pages 10819-10829

  Stuchebrukhov, Alexei A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038477179     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.472890     Document Type: Article

References (25)

1. A. A. Stuchebrukhov, J. Chem. Phys. 104, 8424 (1996).
2. R. Langen, I. Chang, J. P. Germanas, J. H. Richards, J. R. Winkler, and H. B. Gray, Science 268, 1733 (1995).
3. D. R. Casimiro, J. H. Richards, J. R. Winkler, and H. B. Gray, J. Phys. Chem. 97, 13073 (1993).
4. C. C. Moser, J. M. Keske, K. Warncke, R. S. Farid, and P. L. Dutton, Nature 355, 796 (1992).
5. J. N. Onuchic, D. N. Beratan, J. R. Winkler, and H. B. Gray, Science 258, 1740 (1992).
6. W. B. Curry, M. D. Grabe, I. V. Kurnikov, S. S. Skourtis, D. N. Beratan, J. J. Regan, A. J. A. Aquino, P. Beroza, and J. N. Onuchic, J. Bioener. Biomem. 27, 285 (1995).
7. M. Gruschus and A. Kuki, J. Phys. Chem. 97, 5581 (1993).
8. J. W. Evenson and M. Karplus, Science 262, 1247 (1993).
9. P. Siddarth and R. A. Marcus, J. Phys. Chem. 94, 2985, 8430 (1993);
10. P. Siddarth and R. A. Marcus, J. Phys. Chem., 97, 2400, 13078 (1993).
11. A. A. Stuchebrukhov, Chem. Phys. Lett. 225, 55 (1994).
12. A. A. Stuchebrukhov and R. A. Marcus, J. Phys. Chem. 99, 7581 (1995).
13. J. N. Gehlen, I. Daizadeh, A. A. Stuchebrukhov, and R. A. Marcus, Inorg. Chem. Acta 243, 271 (1996).
14. M. D. Newton, Chem. Rev. 91, 767 (1991).
15. C. X. Liang and M. D. Newton, J. Phys. Chem. 97, 3199 (1993).
16. R. A. Marcus and N. Sutin, Biophys. Acta 811, 265 (1985).
17. DA|, since for a usual tunneling process the transfer matrix element is negative. Because of this, an additional negative sign appears in the corresponding expressions for matrix element in Ref. 1. In this paper we adopt, however, a more convenient sign definition compared with Ref. 1, to eliminate an unnecessary complication in the formulas, and to avoid a possible confusion.
18. L. D. Landau and E. M. Lifshitz, Theoretical Physics, Vol. III, Quantum Mechanics. 3rd ed. (Pergamon, New York, 1976).
19. The files with atomic coordinates of the molecules used the present study were kindly provided by Ralf Langen of Gray's research team.
20. S. P. McGlynn, L. G. Vanquickenborne, M. Kinoshita, and D. G. Carrolli, Introduction to Applied Quantum Chemistry (Holt, Rinehart, and Winston, New York, 1979).
21. A. A. Gewirth and E. I. Solomon, J. Am. Chem. Soc. 110, 3811 (1988);
22. J. A. Guckert, M. D. Lowery, and E. I. Solomon, J. Am. Chem. Soc. 117, 2817 (1995).
23. I. Daizadeh, J. N. Gehlen, and A. A. Stuchebrukhov, J. Chem. Phys. (to be published).
24. M. Kemp, A. Roitberg, V. Mujica, T. Wanta, and M. A. Ratner, J. Phys. Chem. 100, 8349 (1996).
25. I. Daizadeh, E. S. Medvedev, and A. A. Stuchebrukhov, Proc. Natl. Acad. Sci. (to be published).