Reorganization free energies and quantum corrections for a model electron self-exchange reaction: Comparison of polarizable and non-polarizable solvent models

Molecular Physics

Volumn 106, Issue 12-13, 2008, Pages 1597-1611

  Blumberger, Jochen ^a   Lamoureux, Guillaume ^b  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b Gina Cody School of Engineering and Computer Science   (Canada)

Author keywords

Intermolecular forces; Organic crystal structure; Polymorphism

Indexed keywords

CHEMICAL REACTIONS; CONTINUUM MECHANICS; IONS; RATE CONSTANTS; SHELLS (STRUCTURES); SOLVENTS; STANDARDS;

ATOMISTIC SIMULATION; CONTINUUM THEORY; DEGREE OF REDUCTION; DISPERSION DATA; ELECTRON SELF-EXCHANGE; ELECTRONIC RESPONSES; FINITE NUMBERS; HARMONIC BATH; HYDRATION SHELLS; INTERMOLECULAR FORCES; ION PAIRS; LIQUID WATER; NUCLEAR RESPONSE; OPTICAL DIELECTRIC CONSTANTS; ORGANIC CRYSTAL STRUCTURE; POLARIZABLE WATER MODELS; POLYMORPHISM; QUANTUM CORRECTIONS; RU(III); SINGLE IONS; SIZE EFFECTS; SOLVATION SHELLS; SOLVENT CONTRIBUTION; SOLVENT MODELS; SOLVENT MOLECULES; SOLVENT REORGANIZATION; STRETCHING MODES; WATER MODELING;

FREE ENERGY;

EID: 52149087947     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802220112     Document Type: Article

References (65)

1. R.A. Marcus, J. Chem. Phys. 24, 966 (1956).
2. R.A. Marcus, Discuss. Faraday Soc. 29, 21 (1960).
3. R.A. Marcus, J. Chem. Phys. 43, 679 (1965).
4. R.A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985).
5. R.A. Marcus, Rev. Mod. Phys. 65, 599 (1993).
6. J.S. Bader, C.M. Cortis, and B.J. Berne, J. Chem. Phys. 106, 2372 (1997).
7. R. Ayala and M. Sprik, J. Phys. Chem. B 112, 257 (2008).
8. A. Warshel, J. Phys. Chem. 86, 2218 (1982).
9. R.A. Kuharski, J.S. Bader, D. Chandler, et al., J. Chem. Phys. 89, 3248 (1988).
10. G. King and A. Warshel, J. Chem. Phys. 93, 8682 (1990).
11. J.S. Bader, R.A. Kuharski, and D. Chandler, J. Chem. Phys. 93, 230 (1990).
12. M. Marchi, J.N. Gehlen, D. Chandler, et al., J. Am. Chem. Soc. 115, 4178 (1993).
13. A. Calhoun and G.A. Voth, J. Phys. Chem. B 102, 8563 (1998).
14. K. Ando, J. Chem. Phys. 114, 9470 (2001).
15. K. Ando, J. Chem. Phys. 115, 5228 (2001).
16. C. Hartnig and M.T.M. Koper, J. Chem. Phys. 115, 8540 (2001).
17. D.W. Small, D.V. Matyushov, and G.A. Voth, J. Am. Chem. Soc. 125, 7470 (2003).
18. I.V. Leontyev, M.V. Basilevsky, and M.D. Newton, Theor. Chem. Acc. 111, 110 (2004).
19. S. Gupta and D.V. Matyushov, J. Phys. Chem. A 108, 2087 (2004).
20. M. Ceccarelli and M. Marchi, J. Phys. Chem. B 107, 5630 (2003).
21. Y. Tateyama, J. Blumberger, M. Sprik, et al., J. Chem. Phys. 122, 234505 (2005).
22. J. Blumberger and M. Sprik, J. Phys. Chem. B 109, 6793 (2005).
23. M.V. Vener, A.V. Tovmash, I.V. Rostov, et al., J. Phys. Chem. B 110, 14950 (2006).
24. P.H.-L. Sit, M. Cococcioni, and N. Marzari, Phys. Rev. Lett. 97, 028303 (2006).
25. J. Blumberger and M.L. Klein, J. Am. Chem. Soc. 128, 13854 (2006).
26. J. Blumberger, I. Tavernelli, M.L. Klein, et al., J. Chem. Phys. 124, 64507 (2006).
27. J. Blumberger and M. Sprik, Theor. Chem. Acc. 115, 113 (2006).
28. I.V. Leontyev and M. Tachiya, J. Chem. Phys. 126, 064501 (2007).
29. M. Sulpizi, S. Raugei, J. VandeVondele, et al., J. Phys. Chem. B 111, 3969 (2007).
30. Y. Tateyama, J. Blumberger, T. Ohno, et al., J. Chem. Phys. 126, 204506 (2007).
31. B.S. Brunschwig, C. Creutz, D.H. McCartney, et al., Faraday Discuss. Chem. Soc. 74, 113 (1982).
32. S.W. Rick, S.J. Stuart, and B.J. Berne, J. Chem. Phys. 101, 6141 (1994).
33. X. Song and R.A. Marcus, J. Chem. Phys. 99, 7768 (1993).
34. H.J.C. Berendsen, J.P. Postma, W.F. van Gunsteren, et al., in Intermolecular Forces, edited by B. Pullmann (Reidel, Dordrecht, 1981), p. 331.
35. P. Ren and J.W. Ponder, J. Phys. Chem. B 107, 5933 (2003).
36. P. Paricaud, M. Predota, A.A. Chialvo, et al., J. Chem. Phys. 122, 244511 (2005).
37. C.J. Burnham and S.S. Xantheas, J. Chem. Phys. 116, 5115 (2002).
38. G.S. Fanourgakis and S.S. Xantheas, J. Phys. Chem. A 110, 4100 (2006).
39. H.A. Stern, F. Rittner, B.J. Berne, et al., J. Chem. Phys. 115, 2237 (2001).
40. P.J. van Maaren and D. van der Spoel, J. Phys. Chem. B 105, 2618 (2001).
41. H. Yu and W.F. van Gunsteren, J. Chem. Phys. 121, 9549 (2004).
42. G. Lamoureux, A.D. MacKerell Jr, and B. Roux, J. Chem. Phys. 119, 5185 (2003).
43. G. Lamoureux, E. Harder, I.V. Vorobyov, et al., Chem. Phys. Lett. 418, 241 (2005).
44. J. Jeon, A.E. Lefohn, and G.A. Voth, J. Chem. Phys. 118, 7504 (2003).
45. J.W. Caldwell and P.A. Kollman, J. Phys. Chem. 99, 6208 (1995).
46. W.L. Jorgensen, J. Chandrasekhar, J.D. Madura, et al., J. Chem. Phys. 79, 926 (1993).
47. H.J.C. Berendsen, J.R. Grigera, and T.P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
48. Y. Wu, H.L. Tepper, and G.A. Voth, J. Chem. Phys. 124, 024503 (2006).
49. P. Bernhard, L. Helm, A. Ludi, et al., J. Am. Chem. Soc. 107, 312 (1985).
50. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al., Gaussian 03, Revision C.01 (Gaussian, Inc., Wallingford, CT, 2004).
51. D.A. Case, T.A. Darden, T.E. Cheatham III, et al., AMBER 9 (University of California, San Francisco, 2006).
52. K.M. Rosso and J.R. Rustad, J. Phys. Chem. A 104, 6718 (2000).
53. A. Toukmaji, C. Sagui, J. Board, et al., J. Chem. Phys. 113, 10913 (2000).
54. H.C. Andersen, J. Comput. Phys. 52, 24 (1983).
55. H.J.C. Berendsen, J.P.M. Postma, W.F. van Gunsteren, et al., J. Chem. Phys. 81, 3684 (1984).
56. J.-P. Piquemal, L. Perera, G.A. Cisneros, et al., J. Chem. Phys. 125, 054511 (2006).
57. F.P. Rotzinger, J. Chem. Soc. Dalton Trans. 719 (2002).
58. M. Neumann, J. Chem. Phys. 85, 1567 (1986).
59. G. Hummer, L.R. Pratt, and A.E. Garcia, J. Phys. Chem. A 102, 7885 (1998).
60. P.G. Kusalik and I.M. Svishchev, Science 265, 1219 (1994).
61. M.P. Allen and D.J. Tildesley, editors, Computer Simulation of Liquids (Clarendon Press, Oxford, 2000).
62. P. Bernhard and A. Ludi, Inorg. Chem. 23, 870 (1984).
63. M.N. Afsar and J.B. Hasted, Infrared Phys. 18, 835 (1978).
64. J.B. Hasted, S.K. Husain, F.A.M. Frescura, et al., Infrared Phys. 27, 11 (1987).
65. G.M. Hale and M.R. Querry, Appl. Opt. 12, 555 (1973).