Ab initio molecular dynamics simulation of the aqueous Ru 2+/Ru3+ redox reaction: The marcus perspective

Journal of Physical Chemistry B

Volumn 109, Issue 14, 2005, Pages 6793-6804

  Blumberger, Jochen ^a   Sprik, Michiel ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; COMPUTER SIMULATION; ELECTRON TRANSITIONS; ELECTROSTATICS; IONS; MOLECULAR DYNAMICS; PARAMETER ESTIMATION; REDOX REACTIONS; SOLUTIONS; SOLVENTS; TRANSITION METALS;

AB INITIO MOLECULAR DYNAMICS; ELECTRON TRANSFER; ELECTROSTATIC POTENTIAL; MARCUS THEORY;

RUTHENIUM COMPOUNDS;

EID: 17444417473     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0455879     Document Type: Article

References (45)

1. Marcus, R. A. J. Chem. Phys. 1956, 24, 966.
2. Marcus, R. A. J. Chem. Phys. 1956, 24, 979.
3. Marcus, R. A. J. Chem. Phys. 1957, 26, 867.
4. Marcus, R. A. J. Chem. Phys. 1965, 43, 679.
5. Marcus, R. A. Rev. Mod. Phys. 1993, 65, 599.
6. Warshel, A.; Hwang, J. K. J. Chem. Phys. 1986, 84, 4938.
7. Warshel, A.; Chu, Z. T.; Parson, W. W. Science 1989, 246, 112.
8. Hwang, J. K.; Warshel, A. J. Am. Chem. Soc. 1987, 109, 715.
9. Kubarski, R. A.; Bader, J. S.; Chandler, D.; Sprik, M.; Klein, M. L.; Impey, R. W. J. Chem. Phys. 1988, 89, 3248.
10. Marchi, M.; N., G. J.; Chandler, D.; Newton, M. D. J. Am. Chem. Soc. 1993, 115, 4178.
11. Ando, K.; Kato, S. J. Chem. Phys. 1991, 95, 5966.
12. Ando, K. J. Chem. Phys. 1997, 106, 116.
13. Ando, K. J. Chem. Phys. 2001, 114, 9040.
14. Ando, K. J. Chem. Phys. 2001, 114, 9470.
15. Hartnig, C.; Koper, M. T. M. J. Chem. Phys. 2001, 115, 8540.
16. Hartnig, C.; Koper, T. M. J. Am. Chem. Soc. 2003, 125, 9840.
17. Straus, J. B.; Voth, G. A. J. Phys. Chem. 1993, 97, 7388.
18. Straus, J. B.; Calhoun, A.; Voth, G. A. J. Chem. Phys. 1995, 102, 529.
19. Calhoun, A.; Voth, G. A. J. Phys. Chem. B 1998, 102, 8563.
20. Small, D. W.; Matyushov, D. V.; Voth, G. A. J. Am. Chem. Soc. 2003, 125, 7470.
21. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
22. Tavenielli, I.; Vuilleumier, R.; Sprik, M. Phys. Rev. Lett. 2002, 88, 213002.
23. Blumberger, J.; Bernasconi, L.; Tavernelli, I.; Vuilleumier, R.; Sprik, M. J. Am. Chem. Soc. 2004, 126, 3928.
24. Blumberger, J.; Sprik, M. J. Phys. Chem. B 2004, 108(21), 6529.
25. Brunschwig, B. S.; Creutz, C.; McCartney, D. H.; Sham, T.-K.; Sutin, N. Faraday Discuss. Chem. Soc. 1982, 74, 113.
26. Wehner, P.; Hindman, J. C. J. Am. Chem. Soc. 1950, 72, 3911.
27. Cady, H. H.; Connick, R. E. J. Am. Chem. Soc. 1958, 80, 2646.
28. Mercer, E. E.; Buckley, R. R. Inorg. Chem. 1965, 4, 1692.
29. Harzion, Z.; Navon, G. Inorg. Chem. 1980, 19, 2236.
30. Böttcher, W.; Brown, G. M.; Sutin, N. Inorg. Chem. 1979, 18, 1447.
31. Bernhard, P.; Bürgi, H.-B.; Hauser, J.; Lehmann, H.; Ludi, A. Inorg. Chem. 1982, 21, 3936.
32. Bard, A. J., Faulkner, L. R., Eds. Electrochemical Methods; John Wiley & Sons: 2nd ed., 2001.
33. Chandler, D., Ed. Introduction to Modern Statistical Mechanics; Oxford University Press: Oxford, 1987.
34. Blumberger, J.; Tateyama, Y.; Sprik, M. submitted to Computer Phys. Comm.
35. Tateyama, Y.; Blumberger, J.; Sprik, M. manuscript in preparation.
36. Yee, E. L.; Cave, R. J.; Guyer, K. L.; Tyma, P. D.; Weaver, M. J. J. Am. Chem. Soc. 1979, 101, 1131.
37. Vuilleumier, R.; Sprik, M. J. Chem. Phys. 2001, 115, 3454.
38. CPMD Version 3.3, Hutter, J. and Ballone, P. and Bernasconi, M. and Focher, P. and Fois, E. and Goedecker, St. and Marx, D. and Parrinello, M. and Tuckerman, M., MPI für Festkörperforschung and the IBM Zurich Research Laboratory, 1998.
39. Troullier, N.; Martins, J. Phys. Rev. B 1991, 43, 1993.
40. Handgraaf, J.-W.; Reek, J. N. H.; Meijer, E. J. Organometallics 2003, 22, 3150.
41. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
42. Lee, C.; Yang, W.; Parr, R. Phys. Rev. B 1988, 37, 785.
43. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics; CRC Press: 75 ed., 1995.
44. Sprik, M.; Ciccotri, G. J. Chem. Phys. 1998, 109, 7737.
45. Andersen, H. C. J. Comput. Phys. 1983, 52, 24.