Convergent iterative constrained variation algorithm for calculation of electron-transfer transition states

Journal of the Electrochemical Society

Volumn 153, Issue 3, 2006, Pages

  Aryanpour, M ^a   Rai, V ^a   Pitsch, H ^a,b  

^a Stanford University   (United States)

^b ELECTROCHEMICAL SOCIETY

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CHARGE TRANSFER; DEGREES OF FREEDOM (MECHANICS); ITERATIVE METHODS; OPTIMIZATION; QUANTUM THEORY;

CONSTRAINED VARIATION METHOD; ELECTRON-TRANSFER TRANSITION STATES; MULTIDIMENSIONAL SPACE; QUANTUM CALCULATIONS;

ELECTRON TRANSITIONS;

EID: 32044467921     PISSN: 00134651     EISSN: None     Source Type: Journal    
DOI: 10.1149/1.2160449     Document Type: Article

References (34)

1. A. Michaelides and P. Hu, J. Am. Chem. Soc., 123, 4235 (2001).
2. T. Jacob, R. Muller, and W. Goddard, J. Phys. Chem. B, 107, 9465 (2003).
3. M. Newton, Chem. Rev. (Washington, D.C.), 91, 767 (1991).
4. V. Balzani, Electron Transfer in Chemistry, Willey-VCH, Germany (2001).
5. R. Marcus, J. Chem. Phys., 43, 679 (1965).
6. R. Marcus and N. Sutin, Biochim. Biophys. Acta, 811 (3), 265 (1985).
7. A. Kuznetsov and W. Schmickler, Chem. Phys. Lett., 327, 314 (2000).
8. N. Hush, J. Electroanal. Chem., 460, 5 (1999).
9. S. Gosavi and R. Marcus, J. Phys. Chem. B, 104, 2067 (2000).
10. S. Gosavi, Y. Gao, and R. Marcus, J. Electroanal. Chem., 500, 71 (2001).
11. X. Li, J. Tong, and F. He, Chem. Phys., 260, 283 (2000).
12. D. Matyushov and G. Voth, J. Phys. Chem. A, 104, 6470 (2000).
13. C. Hartnig, P. Vassilev, and M. Koper, Electrochim. Acta, 48, 3751 (2003).
14. K. Siriwong, A. Voityuk, M. Newton, and N. Rosch, J. Phys. Chem. B, 107, 2595 (2003).
15. C. Hartnig and M. Koper, J. Phys. Chem. B, 108, 3824 (2004).
16. J. Blumberger and M. Sprik, J. Phys. Chem. B, 109, 6793 (2005).
17. C. Hartnig and M. Koper, J. Am. Chem. Soc., 125, 9840 (2003).
18. D. Dominguez-Ariza, C. Hartnig, C. Sousa, and F. Illas, J. Chem. Phys., 121, 1066 (2004).
19. Y. Wang and P. Balbuena, J. Phys. Chem. B, 108, 4376 (2004).
20. A. Anderson and D. Kang, J. Phys. Chem. A, 102, 5993 (1998).
21. A. Anderson and T. Albu, Electrochem. Commun. 10.1016/S1388-2481(99) 00039-9, 1, 203 (1999).
22. A. Anderson, Electrochim. Acta, 48, 3743 (2003).
23. A. Anderson and N. Neshev, J. Electrochem. Soc., 149, E383 (2002).
24. Y. Cai and A. Anderson, J. Phys. Chem. B, 108, 9829 (2004).
25. A. Anderson, Electrochim. Acta, 47, 3759 (2002).
26. A. Anderson, R. Sidik, J. Narayanasamy, and P. Shiller, J. Phys. Chem. B, 107, 4618 (2003).
27. R. Sidik and A. Anderson, J. Electroanal. Chem., 528, 69 (2002).
28. A. Anderson, N. Neshev, R. Sidik, and P. Shiller, Electrochim. Acta, 47, 2999 (2002).
29. A. Anderson and T. Albu, J. Electrochem. Soc., 147, 4229 (2000).
30. A. Anderson, Electrochim. Acta, 47, 3759 (2002).
31. J. O. Bockris and U. M. Khan, Surface Electrochemistry, Plenum Press, New York (1993).
32. L. Kostadinov and A. Anderson, Electrochem. Solid-State Lett., 6, E30 (2003).
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT (2004).
34. A. Anderson, Y. Cai, R. Sidik, and D. Kang, J. Electroanal. Chem., 580, 17 (2005).