Communication: Standard surface hopping predicts incorrect scaling for Marcus' golden-rule rate: The decoherence problem cannot be ignored

Journal of Chemical Physics

Volumn 135, Issue 19, 2011, Pages

  Landry, Brian R ^a   Subotnik, Joseph E ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DECOHERENCE; DIABATIC; DIABATIC COUPLINGS; SPIN BOSON MODELS; SURFACE HOPPING; TRANSITION RATES;

QUANTUM THEORY;

STANDARDS;

EID: 81855228638     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3663870     Document Type: Article

References (42)

1. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997). 10.1103/PhysRevLett.78.578
2. M. Ben-Nun, J. Quenneville, and T. J. Martnez, J. Phys. Chem. A 104 (22), 51615175 (2000). 10.1021/jp994174i
3. W. H. Miller, J. Phys. Chem. A 113, 1405 (2009). 10.1021/jp809907p
4. J. C. Tully, J. Chem. Phys. 93 (2), 1061 (1990). 10.1063/1.459170
5. G. A. Jones, B. K. Carpenter, and M. N. Paddon-Row, J. Am. Chem. Soc. 120 (22), 5499 (1998). 10.1021/ja9737533
6. A. Hazra, A. V. Soudackov, and S. Hammes-Schiffer, J. Phys. Chem. B 114, 12319 (2010). 10.1021/jp1051547
7. D. Nachtigallova, A. J.A. Aquino, J. J. Szymczak, M. Barbatti, P. Hobza, and H. Lischka, J. Phys. Chem. A 115, 5247 (2011). 10.1021/jp201327w
8. P. V. Parandekar and J. C. Tully, J. Chem. Phys. 122, 094102 (2005). 10.1063/1.1856460
9. J. R. Schmidt, P. V. Parandekar, and J. C. Tully, J. Chem. Phys. 129, 044104 (2008). 10.1063/1.2955564
10. M. S. Topaler, T. C. Allison, D. W. Schwenke, and D. G. Truhlar, J. Phys. Chem. A 102 (10), 1666 (1998). 10.1021/jp9731922
11. M. D. Hack, A. M. Wensmann, D. G. Truhlar, M. Ben-Nun, and T. J. Martnez, J. Chem. Phys. 115, 1172 (2001). 10.1063/1.1377030
12. U. Mller and G. Stock, J. Chem. Phys. 107, 6230 (1997). 10.1063/1.474288
13. G. Granucci and M. Persico, J. Chem. Phys. 126, 134114 (2007). 10.1063/1.2715585
14. J. Y. Fang and S. Hammes-Schiffer, J. Phys. Chem. A 103, 9399 (1999). 10.1021/jp991602b
15. J. E. Subotnik and N. Shenvi, J. Chem. Phys. 134, 024105 (2011). 10.1063/1.3506779
16. J. E. Subotnik and N. Shenvi, J. Chem. Phys. 134, 244114 (2011). 10.1063/1.3603448
17. R. A. Marcus, J. Chem. Phys. 24, 966 (1956). 10.1063/1.1742723
18. A. J. Leggett, S. Chakravarty, A. T. Dorsey, M. P.A. Fisher, A. I. Garg, and W. Zwerger, Rev. Mod. Phys. 59, 1 (1987). 10.1103/RevModPhys.59.1
19. D. E. Makarov and N. Makri, Phys. Rev. A 48, 3626 (1993). 10.1103/PhysRevA.48.3626
20. D. Mac Kernan, G. Ciccotti, and R. Kapral, J. Chem. Phys. 116, 2346 (2002). 10.1063/1.1433502
21. M. Ben-Nun and T. J. Martnez, Isr. J. Chem. 47, 75 (2007). 10.1560/IJC.47.1.75
22. A. Nitzan, Chemical Dynamics in Condensed Phases (Oxford University Press, Oxford, 2006).
23. F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991). 10.1016/0010-4655(91)90272-M
24. F. Webster, E. T. Wang, P. J. Rossky, and R. A. Friesner, J. Chem. Phys. 100, 4835 (1994). 10.1063/1.467204
25. B. J. Schwartz, E. R. Bittner, O. V. Prezhdo, and P. J. Rossky, J. Chem. Phys. 104, 5942 (1996). 10.1063/1.471326
26. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8418 (2002). 10.1063/1.1468886
27. K. F. Wong and P. J. Rossky, J. Chem. Phys. 116, 8429 (2002). 10.1063/1.1468887
28. O. V. Prezhdo and P. J. Rossky, J. Chem. Phys. 107, 825 (1997). 10.1063/1.474382
29. O. V. Prezhdo, J. Chem. Phys. 111, 8366 (1999). 10.1063/1.480178
30. M. J. Bedard-Hearn, R. E. Larsen, and B. J. Schwartz, J. Chem. Phys. 123, 234106 (2005). 10.1063/1.2131056
31. R. E. Larsen, M. J. Bedard-Hearn, and B. J. Schwartz, J. Phys. Chem. B 110, 20055 (2006). 10.1021/jp0629745
32. Y. L. Volobuev, M. D. Hack, M. S. Topaler, and D. G. Truhlar, J. Chem. Phys. 112, 9716 (2000). 10.1063/1.481609
33. M. D. Hack and D. G. Truhlar, J. Chem. Phys. 114, 2894 (2001). 10.1063/1.1342224
34. A. W. Jasper, M. D. Hack, and D. G. Truhlar, J. Chem. Phys. 115, 1804 (2001). 10.1063/1.1377891
35. C. Zhu, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 120, 5543 (2004). 10.1063/1.1648306
36. C. Zhu, S. Nangia, A. W. Jasper, and D. G. Truhlar, J. Chem. Phys. 121, 7658 (2004). 10.1063/1.1793991
37. A. W. Jasper and D. G. Truhlar, J. Chem. Phys. 123, 064103 (2005). 10.1063/1.1995695
38. J. Y. Fang and S. Hammes-Schiffer, J. Chem. Phys. 110, 11166 (1999). 10.1063/1.479058
39. N. Shenvi, J. E. Subotnik, and W. Yang, J. Chem. Phys. 134, 144102 (2011). 10.1063/1.3575588
40. J. C. Tully, G. H. Gilmer, and M. Shugard, J. Chem. Phys. 71 (4), 1630 (1979). 10.1063/1.438490
41. D. Beeman, J. Comput. Phys. 20, 130 (1976). 10.1016/0021-9991(76)90059-0
42. A. R. Menzeleev, N. Ananth, and T. F. Milller III, J. Chem. Phys. 135, 074106 (2011). 10.1063/1.3624766