A Theoretical Study of the Electronic Coupling Element for Electron Transfer in Water

Journal of Physical Chemistry A

Volumn 103, Issue 8, 1999, Pages 1084-1093

  Miller, Newt E ^a   Wander, Matthew C ^a   Cave, Robert J ^a  

^a HARVEY MUDD COLLEGE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000801453     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp983171n     Document Type: Article

References (57)

1. Marcus, R. A. J. Chem. Phys. 1965, 43, 679 and references therein.
2. Hush, N. S. Trans. Faraday Soc. 1961, 57, 557.
3. Levich, V. G.; Dogonadze, R. R. Collect. Czech. Chem. Commun. 1961, 26, 193.
4. Kestner, N. R.; Logan, J.; Jortner, J. J. Phys. Chem. 1974, 78, 2148.
5. Brunschwig, B. S.; Logan, J.; Newton, M. D.; Sutin, N. J. Am. Chem. Soc. 1980, 102, 5798.
6. Zusman, L. D. Chem. Phys. 1980, 49, 295.
7. Jortner, J ; Bixon, M. J. Chem. Phys. 1988, 88, 167.
8. Marcus, R. A.; Sutin, N. Biochim. Biophys. Acta 1985, 811, 265.
9. Newton, M. D.; Sutin, N. Anna, Rev. Phys. Chem. 1984, 35, 437.
10. Miller, J. R. J. Phys. Chem. 1978, 82, 767; J. Phys. Chem. 1975, 79, 1070.
11. Miller, J. R. J. Phys. Chem. 1978, 82, 767; J. Phys. Chem. 1975, 79, 1070.
12. Miller, J. R.; Beitz, J. V. J. Chem. Phys. 1981, 6746.
13. Miller, J. R. Hartman, K. W.; Abrash, S. J. Am. Chem. Soc. 1982, 104, 4296.
14. Jordan, K. D.; Nactigallova, D.; Paddon-Row: M. N. In Modern Electronic Structure Theory and Applications in Organic Chemistry; E. R. Davidson, E. R., Ed.; World Scientific: NJ, 1997; p 257.
15. Newton, M. D. Chem. Ret: 1991, 91, 767.
16. Newton, M. D.; Cave, R. J. In Molecular Electronics; Ratner, M. A. Jortner, J., Eds., IUPAC: London, 1996; p 73.
17. Gould, I. R.; Young, R. H.; Mueller, L. J.; Albrecht, A. C; Farid, S. J. Am. Chem. Soc. 1994, 116, 3147; J. Am. Chem. Soc., 1994, 116, 8188.
18. Gould, I. R.; Young, R. H.; Mueller, L. J.; Albrecht, A. C; Farid, S. J. Am. Chem. Soc. 1994, 116, 3147; J. Am. Chem. Soc., 1994, 116, 8188.
19. Kumar, K.; Lin, Z.; Waldeck, D. H.; Zimmt, M. B. J. Am. Chem. Soc. 1996, 118, 243.
20. (a) Oliver, A. M.; Craid, D. C.; Paddon-Row: M. N.; Kroon, J. Verhoeven, Chem. Phys. Lett. 1988, 150, 366.
21. (b) Lawson, J. M.; Paddon- Row, M. N.; Schuddeboom, W.; Warman, J. M.; Clayton, A. H.; Ghiggino, K. P. J. Phys. Chem. 1993, 97, 13099.
22. Newton, M. D. Int. J. Quantum Chem., Quantum Chem. Symp. 1980, 14, 363.
23. Logan, J.; Newton, M. D.; Noell, J. O. Int. J. Quantum Chem., Quantum Chem. Symp. 1985, 18, 213.
24. Newton, M. D. J. Phys. Chem. 1988, 92, 3049.
25. Larsson, S. J. Phys. Chem. 1984, 88, 1321.
26. Henderson, T. M.; Cave, R. J. J. Chem. Phys. 1998, 109, 7414.
27. (a) Cave, R. J.; Newton, M. D.; Kumar, K.; Zimmt, M. B. J. Phys. Chem. 1995, 99, 17501.
28. (b) Wander, M.; Cave, R. J. Unpublished results.
29. Kumar, K.; Kumikov, I. V.; Beratan, D. N.; Waldeck, D. H.; Zimmt. M. B. J. Phys. Chem. A 1998, 102, 5529.
30. Marchi, M.; Chandler, D. J. Chem. Phys. 1991, 95, 889.
31. Mosyak, A.; Nitzan, A.; Kosloff, R. J. Chem. Phys. 1996, 104, 1549.
32. Benjamin, I.; Evans, D.; Nitzan, A. J. Chem. Phys. 1997, 106, 1291.
33. Benjamin, I.; Evans, D.; Nitzan, A. J. Chem. Phys. 1997, 106, 6647.
34. Cave, R. J.; Newton, M. D. J. Chem. Phys, 1997, 106, 9213.
35. Jorgensen, W. L.; Chandresekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
36. Dang, L. X.; Pettitt, B. M. J. Phys. Chem. 1987, 91, 3349.
37. Reimers, J. R.; Watts, R. O. Chem. Phys. 1984, 91, 201.
38. Levitt, M.; Hirshberg, M.; Sharon, R.; Laidig, K. E.; Daggett, V. J. Phys. Chem. B, 1997, 101, 5051.
39. 2 program suite is a product of Molecular Simulations. Inc., San Diego, CA.
40. Cave, R. J.; Newton, M. D. Chem. Phys. Lett., 1996, 249, 15.
41. The INDO program suite was developed by Michael C. Zerner and co-workers at the University of Guelph, Ontario, Canada, and at the University of Florida, Gainsville.
42. a) Mulliken, R. S. J. Am. Chem. Soc. 1952, 64, 811.
43. (b) Mulliken, R. S.; Person, W. B. Molecular Complexes; Wiley: New York, 1969.
44. a) Hush, N. S. Prog. Inorg. Chem. 1967, 8, 391.
45. (b) Hush, N. S. Electrochim. Acta 1968, 13, 1005.
46. (c) Reimers, J. R.; Hush, N. S. J Phys. Chem. 1991, 95, 9773.
47. Roos, B. O. Adv. Chem. Phys. 1987, 69, 399.
48. MOLCAS, version 3; Andersson, K.; Fülscher, M. P.; Karlström, G.; Lindh, R.; Malmqvist, P.-Ä.; Olsen, J.; Roos, B. O.; Sadlej, A. J. University of Lund, Sweden; Blomberg, M. R. A.; Siegbahn, P. E. M. University of Stockholm, Sweden: Kellö, V.; Noga, J.; Urban, M. Caimans University, Slovakia; Widmark, P.-O. IBM. Sweden, 1994.
49. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
50. Raffenetti, R. C. J. Chem. Phys. 1973, 58, 4452.
51. a)Widmark, P.-O.; Malmqvist, P.-Å.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291.
52. (b) Widmark, P.-O.; Persson, B. J.; Roos, B. O. Theor. Chim. Acta, 1991, 79, 419.
53. Benedict, W. S.; Gailer, N.; Pyler, E. K. J. Chem. Phys. 1956, 24, 1139.
54. 2, axis along the Zn-Zn axis. In the OH orientation, an OH bond in water is located along the Zn-Zn line of centers.
55. Davis, W. B.; Wasielewski, M. R.; Ratner, M. A.; Mujica, V.; Nitzan, A., J. Phys. Chem. 1997, 101, 6158.
56. Medvedev, E. S.; Stuchebrukhov, A. A. J. Chem. Phys., 1997, 107, 3821.
57. Daizedeh, I.; Medvedev, E. S.; Stuchebrukhov, A. A. Proc. Natl. Acad. Sci. 1997, 94, 3703.