On the electron tunneling in molecules: A generalized orthogonalization procedure for finding tunneling orbitals

Journal of Chemical Physics

Volumn 121, Issue 18, 2004, Pages 8680-8686

  Zheng, Xuehe ^a   Georgievskii, Yuri ^a   Stuchebrukhov, Alexei A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BIORTHOGONALIZATION; DENSITY FUNCTIONAL THEORY (DFT); MOLECULAR ELECTRONICS; TUNNELING ORBITS;

COMPUTATIONAL METHODS; ELECTRON TRANSITIONS; ELECTRONIC STRUCTURE; IONIZATION; MATHEMATICAL MODELS; MATHEMATICAL TRANSFORMATIONS; MOLECULAR DYNAMICS; OXIDATION; PROBABILITY DENSITY FUNCTION; PROTEINS; RELAXATION PROCESSES;

ELECTRON TUNNELING;

EID: 9744246826     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1796751     Document Type: Article

References (29)

1. J. R. Heath and M. A. Ratner, Phys. Today 56, 43 (2003).
2. M. Wikstrom, Curr. Opin. Struct. Biol. 8, 480 (1998); A. A. Stuchebrukhov, J. Theor. Comput. Chem. 2, 91 (2003).
3. M. Wikstrom, Curr. Opin. Struct. Biol. 8, 480 (1998); A. A. Stuchebrukhov, J. Theor. Comput. Chem. 2, 91 (2003).
4. J. Antony, D. M. Medvedev, and A. A. Stuchebrukhov, J. Am. Chem. Soc. 122, 1057 (2000); D. Medvedev and A. A. Stuchebrukhov, J. Theor. Biol. 210, 237 (2001).
5. J. Antony, D. M. Medvedev, and A. A. Stuchebrukhov, J. Am. Chem. Soc. 122, 1057 (2000); D. Medvedev and A. A. Stuchebrukhov, J. Theor. Biol. 210, 237 (2001).
6. A. A. Stuchebrukhov, Adv. Chem. Phys. 118, 1 (2001); Theor. Chem. Acc. 110, 291 (2003).
7. A. A. Stuchebrukhov, Adv. Chem. Phys. 118, 1 (2001); Theor. Chem. Acc. 110, 291 (2003).
8. J. R. Winkler, A. J. Di Bilio, N. A. Farrow, J. H. Richards, and H. B. Gray, Pure Appl. Chem. 71, 1753 (1999).
9. J. Kim, X. Zheng, Yu. Georgievskii, and A. A. Stuchebrukhov, in Molecular Bioenergetics: Simulations of Electron, Proton, and Energy Transfer, edited by R. A. Wheeler (Oxford Press, New York, 2004).
10. J. Wang and A. A. Stuchebrukhov, Int. J. Quantum Chem. 80, 591 (2000).
11. X. Zheng and A. A. Stuchebrukhov, J. Phys. Chem. B 107, 9579 (2003).
12. A. T. Amos and G. G. Hall, Proc. R. Soc. London. Ser. A 263, 483 (1961).
13. P. Lowdin, Rev. Mod. Phys. 32, 328 (1960).
14. H. King, R. E. Stanton, H. Kim, R. E. Wyatt, and R. G. Parr, J. Chem. Phys. 47, 1936 (1967).
15. A. F. Voter and I. W. A. Goddard, Chem. Phys. 57, 253 (1981).
16. A. A. Stuchebrukhov, J. Chem. Phys. 118, 1898 (2003).
17. T. A. Koopmans, Physica (Amsterdam) 1, 104 (1933).
18. M. D. Newton, Chem. Rev. (Washington, D.C.) 91, 767 (1991).
19. M. D. Newton, J. Phys. Chem. 92, 3049 (1988); M. D. Newton, K. Ohta, and E. J. Zhong, Phys. Chem. Earth 95, 2317 (1991).
20. M. D. Newton, J. Phys. Chem. 92, 3049 (1988); M. D. Newton, K. Ohta, and E. J. Zhong, Phys. Chem. Earth 95, 2317 (1991).
21. M. C. Zerner, J. E. Ridely, A. Bacon et al., ZINDO (Quantum Theory Project, the University of Florida, Gainesville, FL 32611, distributed by Accelrys Inc., 9685 Scranton Road, San Diego, CA 92121, 2001).
22. X. Zheng and A. A. Stuchebrukhov, J. Phys. Chem. B 107, 6621 (2003).
23. E. S. Medvedev and A. A. Stuchebrukhov, J. Chem. Phys. 107, 3821 (1997); I. Daizadeh, E. S. Medvedev, and A. A. Stuchebrukhov, Proc. Natl. Acad. Sci. U.S.A. 94, 3703 (1997).
24. E. S. Medvedev and A. A. Stuchebrukhov, J. Chem. Phys. 107, 3821 (1997); I. Daizadeh, E. S. Medvedev, and A. A. Stuchebrukhov, Proc. Natl. Acad. Sci. U.S.A. 94, 3703 (1997).
25. J. Kim and A. A. Stuchebrukhov, J. Phys. Chem. 104, 8606 (2000).
26. R. Langen, I. Chang, J. P. Germanas, J. H. Richards, J. R. Winkler, and H. B. Gray, Science 268, 1733 (1995).
27. D. M. Medvedev, I. Daizadeh, and A. A. Stuchebrukhov, J. Am. Chem. Soc. 122, 6571 (2000).
28. X. Zheng, D. M. Medvedev, and A. A. Stuchebrukhov, Int. J. Quant. Chem. (In press).
29. S. Yoshikawa, K. Shinzawa-Itoh, R. Nakashima et al., Science 280, 1723 (1998).