Combining molecular dynamics and ab initio quantum-chemistry to describe electron transfer reactions in electrochemical environments

Journal of Chemical Physics

Volumn 121, Issue 2, 2004, Pages 1066-1073

  Domínguez Ariza, David ^a   Hartnig, Christoph ^b   Sousa, Carmen ^a   Illas, Francesc ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; COMPUTER SIMULATION; COPPER; ELECTRIC FIELD EFFECTS; ELECTROCHEMISTRY; ELECTRODES; ELECTRON ENERGY LEVELS; HALIDE MINERALS; MICROSCOPIC EXAMINATION; MOLECULAR DYNAMICS; SINGLE CRYSTALS; SOLVENTS; ULTRAHIGH VACUUM;

COPPER ELECTRODE SURFACES; ELECTRON TRANSFER REACTIONS; REDOX SPECIES; SOLVENT STRUCTURES;

ELECTRON TRANSITIONS;

EID: 3242700817     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1760071     Document Type: Article

References (42)

1. A. M. Kuznetsov and J. Ulstrup, Electron Transfer in Chemistry and Biology: An Introduction to the Theory, Wiley Series in Theoretical Chemistry (Wiley, New York, 1998).
2. M. D. Newton, Chem. Rev. (Washington, D.C.) 91, 767 (1991).
3. R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
4. R. A. Marcus, J. Chem. Phys. 24, 966 (1956).
5. R. A. Marcus, J. Chem. Phys. 43, 679 (1965).
6. V. G. Levich, in Physical Chemistry, An Advanced Treatise, edited by H. Eyring, D. Henderson, and W. Jost (Academic, New York, 1970), Vol. 9B.
7. R. A. Marcus, Annu. Rev. Phys. Chem. 15, 155 (1964).
8. C. Hartnig and M. T. M. Koper, J. Chem. Phys. 115, 8540 (2001).
9. R. B. Yelle and T. Ichiye, J. Phys. Chem. B 101, 4127 (1997).
10. D. W. Small, D. V. Matyushov, and G. A. Voth, J. Am. Chem. Soc. 125, 7470 (2003).
11. P. W. Anderson, Phys. Rev. 124, 41 (1961).
12. D. M. Newns, Phys. Rev. 178, 1123 (1969).
13. W. Schmickler, J. Electroanal. Chem. 204, 31 (1986).
14. W. Schmickler, Electrochim. Acta 41, 2329 (1995).
15. J. B. Straus and G. A. Voth, J. Phys. Chem. 97, 7388 (1993).
16. A. Calhoun and G. A. Voth, J. Phys. Chem. 100, 10746 (1996).
17. A. Calhoun and G. A. Voth, J. Electroanal. Chem. 450, 253 (1998).
18. N. S. Hush, J. Electroanal. Chem. 470, 170 (1999).
19. C. F. Zinola, A. J. Arvia, G. L. Estiu, and E. A. Castro, J. Phys. Chem. 98, 7566 (1994).
20. Z. Nagy, L. A. Curtis, N. C. Hung, D. J. Zurawski, and R. M. Yonco, J. Electroanal. Chem. 325, 313 (1992).
21. R. R. Nazmutdinov, G. A. Tsirlina, O. A. Petrii, Y. L. Kharkats, and A. M. Kuznetsov, Electrochim. Acta 45, 3521 (2000).
22. A. B. Anderson and D. B. Kang, J. Phys. Chem. A 102, 5993 (1998).
23. A. B. Anderson and T. V. Albu, J. Am. Chem. Soc. 121, 11855 (1999).
24. T. V. Albu and A. B. Anderson, Electrochim. Acta 46, 3001 (2001).
25. D. Domínguez-Ariza, C. Sousa, and F. Illas, J. Phys. Chem. B 106, 12483 (2002).
26. C. Hartnig and M. T. M. Koper, J. Am. Chem. Soc. 125, 9840 (2003).
27. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
28. A. Ignaczak, J. A. N. F. Gomes, and S. Romanowski, J. Electroanal. Chem. 459, 175 (1998).
29. A. Ignaczak and J. A. N. F. Gomes, J. Mol. Struct.: THEOCHEM 464, 227 (1999).
30. S. H. Lee and J. C. Rasaiah, J. Phys. Chem. 100, 1420 (1996).
31. I.-C. Yen and M. L. Berkowitz, J. Chem. Phys. 111, 3155 (1999).
32. S. Izvekov, A. Mazzolo, K. VanOpdorp, and G. A. Voth, J. Chem. Phys. 114, 3248 (2001).
33. S. Izvekov and G. A. Voth, J. Chem. Phys. 115, 7196 (2001).
34. P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
35. F. Illas, J. Rubio, and J. C. Barthelat, Chem. Phys. Lett. 119, 397 (1985).
36. K. Pierloot, B. Dumez, P.-O. Widmark, and B. O. Roos, Theor. Chim. Acta 90, 87 (1995).
37. J. O'M Bockris and A. K. N. Reddy, Modern Electrochemistry, Vol. 2 (Plenum, New York, 1976), Vol. 2.
38. M. J. Weaver, Appl. Surf. Sci. 67, 147 (1993).
39. K. Andersson, M. Barysz, A. Bernhardsson et al., MOLCAS version 5.2, University of Lund, Sweden, 2000.
40. D. A. Rose and I. Benjamin, J. Chem. Phys. 95, 6856 (1991).
41. M. García-Hernández, P. S. Bagus, and F. Illas, Surf. Sci. 409, 69 (1998).
42. D. A. Rose and I. Benjamin, Chem. Phys. Lett. 234, 209 (1995).