A new framework for electron-transfer calculations - Beyond the pathways-like models

Journal of Physical Chemistry B

Volumn 102, Issue 38, 1998, Pages 7497-7505

  Balabin, Ilya A ^a   Onuchic, José Nelson ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001310733     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9819442     Document Type: Article

References (39)

1. McConnell, H. M. J. Chem. Phys. 1961, 35, 508.
2. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1992, 811, 265.
3. Liang, C.; Newton, M. D. J. Phys. Chem. 1992, 97, 3199.
4. Curtiss, L. A.; Miller, J. R. J. Phys. Chem. 1998, 102, 160.
5. Ratner, M. A. J. Phys. Chem. 1990, 94, 4877.
6. Jordan, K. D.; Paddon-Row, M. N. Chem. Rev. 1992, 92, 395.
7. Winkler, J. R.; Gray, H. B. J. Biol. Inorg. Chem. 1997, 2, 399.
8. Therien, M. J.; Chang, I. J.; Raphael, A. L.; Bowden, B. E.; Gray, H. B. Struct. Bonding 1991, 75, 109.
9. Kuki, A.; Wolynes, P. G. Science 1987, 236, 1647.
10. Broo, A.; Larsson, S. Chem. Phys. 1992, 161, 363.
11. Evenson, J. W.; Karplus, M. J. Chem. Phys. 1992, 96, 5272.
12. Farid R. S.; Moser, C. C.; Dutton, P. L. Struct. Biol. 1993, 3, 225.
13. Regan, J. J.; Onuchic, J. N. Adv. Chem. Phys. 1997, in press.
14. Pande, V. S.; Onuchic, J. N. Phys. Rev. Lett. 1997, 78, 146.
15. Nocek, J. M.; Zhou, J. S.; De Forest, S.; Priyadarshy, S.; Beratan, D. N.; Onuchic, J. N.; Hoffman, B. M. Chem. Rev. 1996, 96, 2459.
16. Curry, W. B.; Grabe, M. D.; Kurnikov, I. V.; Skourtis, S. S.; Beratan, D. N.; Regan, J. J.; Aquino, A. J. A.; Beroza, P.; Onuchic, J. N. J. Bioenerg. Biomebr. 1995, 27, 285.
17. Beratan, D. N.; Onuchic, J. N.; Hopfield, J. J. J. Chem. Phys. 1987, 86, 4488.
18. Onuchic, J. N.; Beratan, D. N. J. Chem. Phys. 1990, 92, 722.
19. Beratan, D. N.; Betts, J. N.; Onuchic, J. N. Science 1991, 252, 1285.
20. Onuchic, J. N.; Beratan, D. N.; Winkler, J. R.; Gray, H. B. Annu. Rev. Biophys. Biomol. Struct. 1992, 21, 349.
21. Regan, J. J.; Di Billio, A. J.; Langen, R.; Skov, L. K.; Winkler, J. R.; Gray, H. B.; Onuchic, J. N. Chem. Biol. 1995, 2, 489.
22. Balabin, I. A.; Onuchic, J. N. J. Phys. Chem. 1996, 100, 11573.
23. Onuchic, J. N.; da Gama, A. A. S. Theor. Chim. Acta 1986, 69, 89.
24. Daizadeh, I.; Medvedev, E. S.; Stuchebrukhov, A. A. Proc. Natl. Acad. Sci. 1997, 94, 3703.
25. Wolfgang, J.; Risser, S. M.; Priyadarshy, S.; Beratan, D. N. J. Phys. Chem. 1997, 101, 2986.
26. Löwdin, P.-O. J. Math. Phys. 1962, 3, 369.
27. 24
28. Priyadarshy, S.; Skourtis, S.; Risser, S. M.; Beratan, D. N. J. Chem. Phys. 1996, 104, 9473.
29. Beratan, D. N.; Hopfield, J. J. J. Am. Chem. Soc. 1984, 106, 1584.
30. 22 The latter includes effects of a nonorthogonal orbital basis, which makes it more convenient computationally.
31. Yates, H. Huckel Molecular Orbital Theory; Academic Press: New York, 1978.
32. Naray-Szabo, G. Applied Quantum Chemistry; Dordrecht: Boston, 1987.
33. Wasielevski, M. R. Chem. Rev. 1992, 92, 435.
34. De Rege, P. J. F.; Williams, S. A.; Therien, M. J. Science 1995, 269, 1409.
35. Hoffmann, R. Acc. Chem. Res. 1971, 4, 1.
36. For clarity, the interactions with negative overlaps (e.g., between nearest-neighbor bonding and antibonding orbitals) are remapped by inverting the signs of both overlaps and couplings, what is equivalent to a simple change of sign for a single orbital.
37. The term "cross talks" usually refers to direct, through-space interactions between orbitals (e.g., ref 6).
38. tun increases.
39. Paddon-Row, M. N.; Shephard, M. J. J. Am. Chem. Soc. 1997, 119, 5355.