Multidimensional treatment of stochastic solvent dynamics in photoinduced proton-coupled electron transfer processes: Sequential, concerted, and complex branching mechanisms

Journal of Chemical Physics

Volumn 135, Issue 14, 2011, Pages

  Soudackov, Alexander V ^a   Hazra, Anirban ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE ELECTRONS; ARBITRARY NUMBER; BRANCHING MECHANISM; COMPLEX PROCESSES; CONCERTED MECHANISM; CONTINUUM THEORY; DIABATIC; DIELECTRIC CONSTANTS; DIELECTRIC CONTINUUM; DIFFERENT MECHANISMS; DONOR-ACCEPTOR DISTANCE; FREE ENERGY SURFACE; GENERALIZED LANGEVIN EQUATION; LANGEVIN EQUATION; MODEL SYSTEM; MOLECULAR MOMENTS; MULTI STATE; NON EQUILIBRIUM; NON-ADIABATIC DYNAMICS; NUCLEAR COORDINATES; PHOTO-INDUCED; PROTON TRANSFER REACTIONS; PROTON-COUPLED ELECTRON TRANSFER; SINGLE ELECTRON; SOLUTE PROPERTIES; SOLVENT COORDINATES; SOLVENT DYNAMICS; SOLVENT PROPERTIES; SURFACE HOPPING METHODS; THEORETICAL APPROACH; THEORETICAL TREATMENTS; TIME EVOLUTIONS; TORSIONAL ANGLE; VIBRATIONAL RELAXATION;

CHARGE TRANSFER; CONTINUUM MECHANICS; ELECTRON TRANSITIONS; EQUATIONS OF MOTION; FREE ENERGY; PHOTOEXCITATION; PROTONS; RELAXATION PROCESSES; SOLVENTS;

DYNAMICS;

PROTON;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ELECTRON; ELECTRON TRANSPORT; PHOTOCHEMISTRY; STATISTICS; THERMODYNAMICS;

COMPUTER SIMULATION; ELECTRON TRANSPORT; ELECTRONS; MODELS, CHEMICAL; MODELS, MOLECULAR; PHOTOCHEMICAL PROCESSES; PROTONS; STOCHASTIC PROCESSES; THERMODYNAMICS;

EID: 80054976957     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3651083     Document Type: Article

References (55)

1. C. W. Hoganson, N. Lydakis-Simantiris, X.-S. Tang, C. Tommos, K. Warncke, G. T. Babcock, B. A. Diner, J. McCracken, and S. Styring, Photosynth. Res. 46, 177 (1995). 10.1007/BF00020428
2. C. Tommos, X.-S. Tang, K. Warncke, C. W. Hoganson, S. Styring, J. McCracken, B. A. Diner, and G. T. Babcock, J. Am. Chem. Soc. 117, 10325 (1995). 10.1021/ja00146a017
3. M. Gratzel, Nature (London) 414, 338 (2001). 10.1038/35104607 (Pubitemid 33097816)
4. J. H. Alstrum-Acevedo, M. K. Brennaman, and T. J. Meyer, Inorg. Chem. 44, 6802 (2005). 10.1021/ic050904r (Pubitemid 41475954)
5. E. M. Sproviero, J. A. Gascon, J. P. McEvoy, G. W. Brudvig, and V. S. Batista, Curr. Opin. Struct. Biol. 17, 173 (2007). 10.1016/j.sbi.2007.03.015 (Pubitemid 46575260)
6. O. V. Prezhdo, W. R. Duncan, and V. V. Prezhdo, Acc. Chem. Res. 41, 339 (2008). 10.1021/ar700122b
7. D. Gust, T. A. Moore, and A. L. Moore, Acc. Chem. Res. 42, 1890 (2009). 10.1021/ar900209b
8. A. Magnuson, M. Anderlund, O. Johansson, P. Lindblad, R. Lomoth, T. Polivka, S. Ott, K. Stensjo, S. Styring, V. Sundstrom, and L. Hammarstrom, Acc. Chem. Res. 42, 1899 (2009). 10.1021/ar900127h
9. K. de La Harpe, C. E. Crespo-Hernandez, and B. Kohler, J. Am. Chem. Soc. 131, 17557 (2009). 10.1021/ja9076364
10. A. Kumar and M. D. Sevilla, Chem. Rev. 110, 7002 (2010). 10.1021/cr100023g
11. B. Li, J. Zhao, K. Onda, K. D. Jordan, J. Yang, and H. Petek, Science 311, 1436 (2006). 10.1126/science.1122190 (Pubitemid 43376692)
12. C. J. Gagliardi, B. C. Westlake, C. A. Kent, J. J. Paul, J. M. Papanikolas, and T. J. Meyer, Coord. Chem. Rev. 254, 2459 (2010). 10.1016/j.ccr.2010.03.001
13. R. I. Cukier and D. G. Nocera, Annu. Rev. Phys. Chem. 49, 337 (1998). 10.1146/annurev.physchem.49.1.337
14. J. J. Concepcion, M. K. Brennaman, J. R. Deyton, N. V. Lebedeva, M. D. E. Forbes, J. M. Papanikolas, and T. J. Meyer, J. Am. Chem. Soc. 129, 6968 (2007). 10.1021/ja069049g (Pubitemid 46903241)
15. T. Irebo, S. Y. Reece, M. Sjodin, D. G. Nocera, and L. Hammarstrom, J. Am. Chem. Soc. 129, 15462 (2007). 10.1021/ja073012u
16. B. C. Westlake, M. K. Brennaman, J. J. Concepcion, J. J. Paul, S. E. Bettis, S. D. Hampton, S. A. Miller, N. V. Lebedeva, M. D. E. Forbes, A. M. Moran, T. J. Meyer, and J. M. Papanikolas, Proc. Nat. Acad. Sci. U.S.A. 108, 8554 (2011). 10.1073/pnas.1104811108
17. S. Hammes-Schiffer, Proc. Nat. Acad. Sci. U.S.A. 108, 8531 (2011). 10.1073/pnas.1105806108
18. A. V. Barzykin, P. A. Frantsuzov, K. Seki, and M. Tachiya, Adv. Chem. Phys. 123, 511 (2002). 10.1002/0471231509
19. J. T. Hynes, J. Phys. Chem. 90, 3701 (1986). 10.1021/j100407a044
20. I. Rips and J. Jortner, J. Chem. Phys. 87, 2090 (1987). 10.1063/1.453184
21. L. D. Zusman, Chem. Phys. 49, 295 (1980). 10.1016/0301-0104(80)85267-0
22. D. F. Calef and P. G. Wolynes, J. Phys. Chem. 87, 3387 (1983). 10.1021/j100241a008
23. D. F. Calef and P. G. Wolynes, J. Chem. Phys. 78, 470 (1983). 10.1063/1.444472
24. A. Garg, J. Onuchic, and V. Ambegaokar, J. Chem. Phys. 83, 4491 (1985). 10.1063/1.449017
25. H. Sumi and R. Marcus, J. Chem. Phys. 84, 4894 (1986). 10.1063/1.449978
26. M. Sparpaglione and S. Mukamel, J. Chem. Phys. 88, 3263 (1988). 10.1063/1.453922
27. Y. J. Yan, M. Sparpaglione, and S. Mukamel, J. Phys. Chem. 92, 4842 (1988). 10.1021/j100328a010
28. R. I. Cukier, J. Phys. Chem. 100, 15428 (1996). 10.1021/jp961025g
29. A. V. Soudackov and S. Hammes-Schiffer, J. Chem. Phys. 113, 2385 (2000). 10.1063/1.482053
30. C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Chem. Phys. 131, 154502 (2009). 10.1063/1.3249964
31. J. Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 107, 5727 (1997). 10.1063/1.474333
32. J. Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 106, 8442 (1997). 10.1063/1.473903
33. C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Chem. Phys. 131, 154502 (2009). 10.1063/1.3249964
34. C. Venkataraman, A. V. Soudackov, and S. Hammes-Schiffer, J. Phys. Chem. C 114, 487 (2010). 10.1021/jp908798n
35. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
36. S. Hammes-Schiffer and J. C. Tully, J. Chem. Phys. 101, 4657 (1994). 10.1063/1.467455
37. A. Hazra, A. V. Soudackov, and S. Hammes-Schiffer, J. Phys. Chem. B 114, 12319 (2010). 10.1021/jp1051547
38. A. V. Soudackov and S. Hammes-Schiffer, J. Chem. Phys. 111, 4672 (1999). 10.1063/1.479229
39. S. Hammes-Schiffer and A. V. Soudackov, J. Phys. Chem. B 112, 14108 (2008). 10.1021/jp805876e
40. A. Hazra, A. V. Soudackov, and S. Hammes-Schiffer, J. Phys. Chem. Lett. 2, 36 (2011). 10.1021/jz101532g
41. M. V. Basilevsky, G. E. Chudinov, and M. D. Newton, Chem. Phys. 179, 263 (1994). 10.1016/0301-0104(94)87006-3 (Pubitemid 24760786)
42. A. Sirjoosingh and S. Hammes-Schiffer, J. Phys. Chem. A 115, 2367 (2011). 10.1021/jp111210c
43. M. V. Basilevsky and G. E. Chudinov, Chem. Phys. 165, 213 (1992). 10.1016/0301-0104(92)87038-B
44. J. N. Gehlen, D. Chandler, H. J. Kim, and J. T. Hynes, J. Phys. Chem. 96, 1748 (1992). 10.1021/j100183a047
45. H. J. Kim and J. T. Hynes, J. Chem. Phys. 96, 5088 (1992). 10.1063/1.462752
46. H. J. Kim, R. Bianco, B. J. Gertner, and J. T. Hynes, J. Phys. Chem. 97, 1723 (1993). 10.1021/j100111a001
47. B. U. Felderhof, J. Chem. Phys. 67, 493 (1977). 10.1063/1.434895
48. M. Y. Ovchinnikova, Khim. Fiz. 4, 3 (1985).
49. M. V. Basilevsky and G. E. Chudinov, Mol. Phys. 65, 1121 (1988). 10.1080/00268978800101641
50. L. D. Landau and E. M. Lifshitz, Statistical Physics (Pergamon, Oxford, 1980).
51. Y. Onodera, J. Phys. Soc. Jpn. 62, 4104 (1993). 10.1143/JPSJ.62.4104
52. J. o. P. Malhado, R. Spezia, and J. T. Hynes, J. Phys. Chem. A 115, 3720 (2011). 10.1021/jp106096m
53. M. V. Basilevsky, I. V. Rostov, and M. D. Newton, Chem. Phys. 232, 189 (1998). 10.1016/S0301-0104(98)00101-3 (Pubitemid 128114937)
54. U. Muller and G. Stock, J. Chem. Phys. 107, 6230 (1997). 10.1063/1.474288
55. ′B, and for movies of the time-dependent solvent distribution for all models.