Free energy calculation of water addition coupled to reduction of aqueous RuO4 -

Journal of Chemical Physics

Volumn 126, Issue 20, 2007, Pages

  Tateyama, Yoshitaka ^a   Blumberger, Jochen ^b,c   Ohno, Takahisa ^a   Sprik, Michiel ^b  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^b UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^c UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITION REACTIONS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; NEGATIVE IONS; REDUCTION; RUTHENIUM COMPOUNDS; WATER;

ATOMIC DISTANCES; COUPLING PARAMETERS; HYDROGEN ELECTRODES; TETRAHEDRAL MONOANION;

FREE ENERGY;

ANION; HYDROGEN; HYDROXIDE; HYDROXIDE ION; RUTHENIUM DERIVATIVE; RUTHENIUM TETROXIDE; UNCLASSIFIED DRUG; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; METHODOLOGY; OXIDATION REDUCTION REACTION; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THERMODYNAMICS;

ANIONS; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; HYDROGEN; HYDROXIDES; MODELS, CHEMICAL; MODELS, MOLECULAR; MODELS, STATISTICAL; OXIDATION-REDUCTION; RUTHENIUM COMPOUNDS; SOFTWARE; THERMODYNAMICS; WATER;

EID: 34249863863     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2737047     Document Type: Article

References (47)

1. A. Warshel, J. Phys. Chem. 86, 2218 (1982).
2. R. A. Marcus, J. Chem. Phys. 24, 966 (1956).
3. R. A. Marcus, J. Chem. Phys. 43, 679 (1965).
4. M. Tachiya, J. Phys. Chem. 93, 7050 (1989).
5. G. King and A. Warshel, J. Chem. Phys. 93, 8682 (1990).
6. D. A. Rose and I. Benjamin, J. Chem. Phys. 100, 3545 (1994).
7. D. W. Small, D. V. Matyushov, and G. A. Voth, J. Am. Chem. Soc. 125, 7470 (2003).
8. I. Tavernelli, R. Vuilleumier, and M. Sprik, Phys. Rev. Lett. 88, 213002 (2002).
9. J. Blumberger, L. Bernasconi, I. Tavernelli, R. Vuilleumier, and M. Sprik, J. Am. Chem. Soc. 126, 3928 (2004).
10. J. Blumberger and M. Sprik, J. Phys. Chem. B 108, 6529 (2004).
11. J. Blumberger and M. Sprik, J. Phys. Chem. B 109, 6793 (2005).
12. Y. Tateyama, J. Blumberger, M. Sprik, and I. Tavernelli, J. Chem. Phys. 122, 234505 (2005).
13. J. Blumberger, Y. Tateyama, and M. Sprik, Comput. Phys. Commun. 169, 256 (2005).
14. R. Ayala and M. Sprik, J. Chem. Theory Comput. 2, 1403 (2006).
15. J. Blumberger, I. Tavernelli, M. L. Klein, and M. Sprik, J. Chem. Phys. 124, 064507 (2006).
16. P. H.-L. Sit, M. Cococcioni, and N. Marzari, Phys. Rev. Lett. 97, 028303 (2006).
17. J. VandeVondele, R. Lynden-Bell, E. J. Meijer, and M. Sprik, J. Phys. Chem. B 110, 3614 (2006).
18. J. VandeVondele, M. Sulpizi, and M. Sprik, Angew. Chem. 45, 1936 (2006).
19. E. A. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, Chem. Phys. Lett. 156, 472 (1989).
20. M. Sprik and G. Ciccotti, J. Chem. Phys. 109, 7737 (1998).
21. A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U.S.A. 99, 12562 (2002).
22. M. Iannuzzi, A. Laio, and M. Parrinello, Phys. Rev. Lett. 90, 238302 (2003).
23. A. Laio, A. Rodriguez-Fortea, F. L. Gervasio, M. Ceccarelli, and M. Parrinello, J. Phys. Chem. B 109, 6714 (2005).
24. A. Sergi, G. Ciccotti, M. Falconi, A. Desideri, and M. Ferrario, J. Chem. Phys. 116, 6329 (2002).
25. I. Coluzza, M. Sprik, and G. Ciccotti, Mol. Phys. 101, 2885 (2003).
26. J. Villa and A. Warshel, J. Phys. Chem. B 105, 7887 (2001).
27. C. Carra, N. Iordanova, and S. Hammes-Schiffer, J. Am. Chem. Soc. 125, 10429 (2003).
28. E. Hatcher, A. V. Soudackov, and S. Hammes-Schiffer, J. Am. Chem. Soc. 126, 5763 (2004).
29. A. Calhoun, M. T. M. Koper, and G. A. Voth, J. Phys. Chem. B 103, 3442 (1999).
30. W. P. Griffith and M. Suriaatmaja, Can. J. Chem. 79, 598 (2001).
31. R. E. Connick and C. R. Hurley, J. Am. Chem. Soc. 74, 5012 (1952).
32. M. D. Silverman and H. A. Levy, J. Am. Chem. Soc. 76, 3317 (1954).
33. E. V. Luoma and C. H. Brubaker, Jr., Inorg. Chem. 5, 1636 (1966).
34. A. Carrington and M. C. R. Symons, J. Chem. Soc. 1956, 3373.
35. P. Eichner, Bull. Soc. Chim. Fr. 6, 2051 (1967).
36. Y. Nakano and T. A. Foglia, J. Am. Oil Chem. Soc. 59, 163 (1982).
37. A. J. Bailey, W. P. Griffith, S. I. Mostafa, and P. A. Sherwood, Inorg. Chem. 32, 268 (1993).
38. D. Fischer and R. Hoppe, Z. Anorg. Allg. Chem. 601, 41 (1991).
39. M. O. Elout, G. Haijie, and W. J. A. Maaskant, Inorg. Chem. 27, 610 (1988).
40. G. Nowogrocki, F. Abrahams, J. Tŕhoux, and D. Thomas, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B32, 2413 (1976).
41. R. W. Zwanzig, J. Chem. Phys. 22, 1420 (1954).
42. J. VandeVondele, R. Ayala, M. Suplizi, and M. Sprik, J. Electroanal. Chem. (in press).
43. R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985).
44. J. Hutter, P. Ballone, M. Bernasconi, P. Focher, E. Fois, S. Goedicker, D. Marx, M. Parrinello, and M. Tuckerman, CPMD, MPI für Festkörperforschung and the IBM Zurich Research Laboratory (see website www.cpmd.org).
45. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
46. C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785 (1988).
47. N. Troullier and J. Martins, Phys. Rev. B 43, 1993 (1991).