Direct simulation of electron transfer using ring polymer molecular dynamics: Comparison with semiclassical instanton theory and exact quantum methods

Journal of Chemical Physics

Volumn 135, Issue 7, 2011, Pages

  Menzeleev, Artur R ^a   Ananth, Nandini ^a   Miller III, Thomas F ^a  

^a California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ELECTRON TRANSITIONS; MOLECULAR DYNAMICS; REACTION RATES; STATISTICAL MECHANICS;

DIRECT SIMULATION; ELECTRON TRANSFER; QUANTUM DYNAMICS SIMULATION; REACTION DYNAMICS; SOLVENT REORGANIZATION; STATISTICAL FLUCTUATIONS; THERMODYNAMIC DRIVING FORCES; TUNNELING PROCESS;

QUANTUM THEORY;

POLYMER;

ARTICLE; CHEMISTRY; ELECTRON; ELECTRON TRANSPORT; MOLECULAR DYNAMICS; QUANTUM THEORY;

ELECTRON TRANSPORT; ELECTRONS; MOLECULAR DYNAMICS SIMULATION; POLYMERS; QUANTUM THEORY;

EID: 80052050676     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3624766     Document Type: Article

References (105)

1. M. H. V. Huynh and T. J. Meyer, Chem. Rev. 107, 5004 (2007). 10.1021/cr0500030 (Pubitemid 350225868)
2. N. S. Lewis and D. G. Nocera, Proc. Natl. Acad. Sci. U.S.A. 103, 15729 (2006). 10.1073/pnas.0603395103 (Pubitemid 44657536)
3. R. A. Marcus and N. Sutin, Biochim. Biophys. Acta 811, 265 (1985). 10.1016/0304-4173(85)90014-X (Pubitemid 15246565)
4. H. B. Gray and J. R. Winkler, Annu. Rev. Biochem. 65, 537 (1996). 10.1146/annurev.bi.65.070196.002541
5. O. Miyashita, M. Y. Okamura, and J. N. Onuchic, Proc. Natl. Acad. Sci. U.S.A. 102, 3558 (2005). 10.1073/pnas.0409600102 (Pubitemid 40354651)
6. J. M. Jean, R. A. Friesner, and G. R. Fleming, J. Chem. Phys. 96, 5827 (1992). 10.1063/1.462858
7. J. Blumberger, I. Tavernelli, M. L. Klein, and M. Sprik, J. Chem. Phys. 124, 064507 (2006). 10.1063/1.2162881 (Pubitemid 43248033)
8. L. W. Ungar, M. D. Newton, and G. A. Voth, J. Phys. Chem. B 103, 7367 (1999). 10.1021/jp991057e
9. P. Ehrenfest, Z. Phys. 45, 455 (1927). 10.1007/BF01329203
10. A. D. Mclachlan, Mol. Phys. 8, 39 (1964). 10.1080/00268976400100041
11. J. C. Tully, J. Chem. Phys. 93, 1061 (1990). 10.1063/1.459170
12. J. C. Tully, Faraday Discuss. 110, 407 (1998). 10.1039/a801824c
13. M. Ben-Nun, J. Quenneville, and T. J. Martinez, J. Phys. Chem. A 104, 5161 (2000). 10.1021/jp994174i
14. H. D. Meyer and W. H. Miller, J. Chem. Phys. 70, 3214 (1979). 10.1063/1.437910
15. H. D. Meyer and W. H. Miller, J. Chem. Phys. 72, 2272 (1980). 10.1063/1.439462
16. G. Stock and M. Thoss, Phys. Rev. Lett. 78, 578 (1997). 10.1103/PhysRevLett.78.578
17. J. S. Cao and G. A. Voth, J. Chem. Phys. 105, 6856 (1996). 10.1063/1.471980
18. J. S. Cao and G. A. Voth, J. Chem. Phys. 106, 1769 (1997). 10.1063/1.474123
19. N. Ananth and T. F. Miller III, J. Chem. Phys. 133, 024103 (2010). 10.1063/1.3511700
20. S. Nielsen, R. Kapral, and G. Ciccotti, J. Chem. Phys. 115, 5805 (2001). 10.1063/1.1400129 (Pubitemid 33006178)
21. J. R. Schmidt, P. V. Parandekar, and J. C. Tully, J. Chem. Phys. 129, 044104 (2008). 10.1063/1.2955564
22. P. G. Bolhuis, D. Chandler, C. Dellago, and P. L. Geissler, Annu. Rev. Phys. Chem. 53, 291 (2002). 10.1146/annurev.physchem.53.082301.113146 (Pubitemid 35336255)
23. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004). 10.1063/1.1777575
24. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
25. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981). 10.1063/1.441588
26. T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 122, 184503 (2005). 10.1063/1.1893956 (Pubitemid 40682828)
27. T. F. Miller III and D. E. Manolopoulos, J. Chem. Phys. 123, 154504 (2005). 10.1063/1.2074967 (Pubitemid 41716932)
28. B. J. Braams, T. F. Miller III, and D. E. Manolopoulos, Chem. Phys. Lett. 418, 179 (2006). 10.1016/j.cplett.2005.10.127 (Pubitemid 43063372)
29. S. Habershon, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 131, 024501 (2009). 10.1063/1.3167790
30. T. E. Markland, J. A. Morrone, B. J. Berne, K. Miyazaki, E. Rabani, and D. R. Reichman, Nat. Phys. 7, 134 (2011). 10.1038/nphys1865
31. I. R. Craig and D. E. Manolopoulos, Chem. Phys. 322, 236 (2006). 10.1016/j.chemphys.2005.07.012
32. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005). 10.1063/1.1850093 (Pubitemid 41047448)
33. R. Collepardo-Guevara, I. R. Craig, and D. E. Manolopoulos, J. Chem. Phys. 128, 144502 (2008). 10.1063/1.2883593 (Pubitemid 351537173)
34. T. E. Markland, S. Habershon, and D. E. Manolopoulos, J. Chem. Phys. 128, 194506 (2008). 10.1063/1.2925792 (Pubitemid 351733988)
35. N. Boekelheide, R. Salomon-Ferrer, and T. F. Miller III, " Dynamics and dissipation in enzyme catalysis.," Proc. Natl. Acad. Sci. USA (in press).
36. R. Collepardo-Guevara, Y. V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 130, 174713 (2009). 10.1063/1.3127145
37. J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 131, 214106 (2009). 10.1063/1.3267318
38. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005). 10.1063/1.1954769 (Pubitemid 41117885)
39. M. Parrinello and A. Rahman, J. Chem. Phys. 80, 860 (1984). 10.1063/1.446740
40. A. R. Menzeleev and T. F. Miller III, J. Chem. Phys. 132, 034106 (2010). 10.1063/1.3292576
41. T. F. Miller III, J. Chem. Phys. 129, 194502 (2008). 10.1063/1.3013357
42. E. Wigner, Z. Phys. Chem. Abt. B 19, 203 (1932).
43. H. Eyring, J. Chem. Phys. 3, 107 (1935). 10.1063/1.1749604
44. J. C. Keck, J. Chem. Phys. 32, 1035 (1960). 10.1063/1.1730846
45. W. H. Miller, J. Chem. Phys. 58, 1664 (1973). 10.1063/1.1679410
46. D. Chandler, J. Chem. Phys. 68, 2959 (1978). 10.1063/1.436049
47. C. H. Bennett, in Algorithms for Chemical Computations, edited by R. E. Christofferson (American Chemical Society, Washington, DC, 1977), p. 63.
48. E. A. Carter, G. Ciccotti, J. T. Hynes, and R. Kapral, Chem. Phys. Lett. 156, 472 (1989). 10.1016/S0009-2614(89)87314-2
49. G. K. Schenter, B. C. Garrett, and D. G. Truhlar, J. Chem. Phys. 119, 5828 (2003). 10.1063/1.1597477
50. J. B. Watney, A. V. Soudackov, K. F. Wong, and S. Hammes-Schiffer, Chem. Phys. Lett. 418, 268 (2006). 10.1016/j.cplett.2005.10.129 (Pubitemid 43063387)
51. G. Mills, G. K. Schenter, D. E. Makarov, and H. Jónsson, Chem. Phys. Lett. 278, 91 (1997). 10.1016/S0009-2614(97)00886-5
52. A. O. Caldeira and A. J. Leggett, Ann. Phys. 149, 374 (1983). 10.1016/0003-4916(83)90202-6
53. V. A. Benderskii, D. E. Makarov, and C. A. Wight, Adv. Chem. Phys. 88, 55 (1994). 10.1002/SERIES2007
54. S. Chapman, B. C. Garrett, and W. H. Miller, J. Chem. Phys. 63, 2710 (1975). 10.1063/1.431620
55. C. G. Callan and S. Coleman, Phys. Rev. D 16, 1762 (1977). 10.1103/PhysRevD.16.1762
56. P. Hanggi and W. Hontscha, J. Chem. Phys. 88, 4094 (1988). 10.1063/1.453812
57. W. H. Miller, J. Chem. Phys. 62, 1899 (1975). 10.1063/1.430676
58. S. C. Althorpe, J. Chem. Phys. 134, 114104 (2011). 10.1063/1.3563045
59. D. M. Ceperley and G. Jacucci, Phys. Rev. Lett. 58, 1648 (1987). 10.1103/PhysRevLett.58.1648
60. A. Kuki and P. G. Wolynes, Science 236, 1647 (1987). 10.1126/science. 3603005
61. C. Alexandrou and J. W. Negele, Phys. Rev. C 37, 1513 (1988). 10.1103/PhysRevC.37.1513
62. J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 134, 054109 (2011). 10.1063/1.3530589
63. G. Mills, G. K. Schenter, D. E. Makarov, and H. Jónsson, in Classical and Quantum Dynamics in Condensed Phase Simulations, edited by B. J. Berne, G. Ciccotti, and D. F. Coker (World Scientific, Singapore, 1997), p. 405.
64. N. Makri, Chem. Phys. Lett. 193, 435 (1992). 10.1016/0009-2614(92)85654-S
65. M. Topaler and N. Makri, J. Phys. Chem. 100, 4430 (1996). 10.1021/jp951673k
66. M. Topaler and N. Makri, Chem. Phys. Lett. 210, 285 (1993). 10.1016/0009-2614(93)89135-5
67. M. Topaler and N. Makri, Chem. Phys. Lett. 210, 448 (1993). 10.1016/0009-2614(93)87052-5
68. D. E. Makarov and N. Makri, Phys. Rev. A 48, 3626 (1993). 10.1103/PhysRevA.48.3626
69. W. H. Miller, S. D. Schwartz, and J. W. Tromp, J. Chem. Phys. 79, 4889 (1983). 10.1063/1.445581
70. R. P. Feynman and F. L. Vernon, Ann. Phys. 24, 118 (1963). 10.1016/0003-4916(63)90068-X
71. E. Sim, G. Krilov, and B. J. Berne, J. Phys. Chem. A 105, 2824 (2001). 10.1021/jp004307w (Pubitemid 35373151)
72. R. A. Marcus, J. Chem. Phys. 24, 966 (1956). 10.1063/1.1742723
73. R. A. Marcus, Disc. Faraday Soc. 29, 21 (1960). 10.1039/df9602900021
74. R. A. Marcus, J. Chem. Phys. 43, 679 (1965). 10.1063/1.1696792
75. J. Ulstrup and J. Jortner, J. Chem. Phys. 63, 4358 (1975). 10.1063/1.431152
76. R. A. Kuharski, J. S. Bader, D. Chandler, M. Sprik, M. L. Klein, and R. W. Impey, J. Chem. Phys. 89, 3248 (1988). 10.1063/1.454929
77. H. Berendsen, J. P. M. Postma, W. van Gunsteren, and J. Hermans, in Intermolecular Forces, edited by B. Pullman (Reidel, Dordrecht, 1981), p. 331.
78. M. Sprik, R. W. Impey, and M. L. Klein, J. Stat. Phys. 43, 967 (1986). 10.1007/BF02628323
79. R. W. Shaw, Phys. Rev. 174, 769 (1968). 10.1103/PhysRev.174.769
80. C. L. Brooks, B. M. Pettitt, and M. Karplus, J. Chem. Phys. 83, 5897 (1985). 10.1063/1.449621
81. W. Smith and T. R. Forester, J. Mol. Graph. 14, 136 (1996). 10.1016/S0263-7855(96)00043-4 (Pubitemid 26372493)
82. L. Verlet, Phys. Rev. 159, 98 (1967). 10.1103/PhysRev.159.98
83. H. C. Andersen, J. Comput. Phys. 52, 24 (1983). 10.1016/0021-9991(83) 90014-1
84. G. King and A. Warshel, J. Chem. Phys. 93, 8682 (1990). 10.1063/1.459255
85. S. Kumar, D. Bouzida, R. H. Swendsen, P. A. Kollman, and J. M. Rosenberg, J. Comput. Chem. 13, 1011 (1992). 10.1002/jcc.540130812
86. S. Kumar, J. M. Rosenberg, D. Bouzida, R. H. Swendsen, and P. A. Kollman, J. Comput. Chem. 16, 1339 (1995). 10.1002/jcc.540161104
87. B. Deraedt, M. Sprik, and M. L. Klein, J. Chem. Phys. 80, 5719 (1984). 10.1063/1.446641
88. F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991). 10.1016/0010-4655(91)90272-M
89. M. Marchi and D. Chandler, J. Chem. Phys. 95, 889 (1991). 10.1063/1.461096
90. S. Habershon, G. S. Fanourgakis, and D. E. Manolopoulos, J. Chem. Phys. 129, 074501 (2008). 10.1063/1.2968555
91. T. D. Hone, P. J. Rossky, and G. A. Voth, J. Chem. Phys. 124, 154103 (2006). 10.1063/1.2186636
92. E. Weinan, W. Q. Ren, and E. Vanden-Eijnden, J. Chem. Phys. 126, 164103 (2007). 10.1063/1.2720838 (Pubitemid 46691181)
93. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992). 10.1063/1.462100
94. R. E. Cline and P. G. Wolynes, J. Chem. Phys. 88, 4334 (1988). 10.1063/1.453793
95. D. Chandler, in Liquids, Freezing and Glass Transition, edited by D. Levesque, J. P. Hansen, and J. Zinn-Justin (Elsevier, New York, 1991), p. 193.
96. D. M. Ceperley, Rev. Mod. Phys. 67, 279 (1995). 10.1103/RevModPhys.67.279
97. Additional calculations performed using the RAW formulation of SCI theory (see Refs.) were found to be fully consistent with the SCI results in Fig., but less numerically stable in the deep-tunneling regime considered here.
98. S. Jang and G. A. Voth, J. Chem. Phys. 111, 2371 (1999). 10.1063/1.479515
99. S. Jang and G. A. Voth, J. Chem. Phys. 112, 8747 (2000). 10.1063/1.481490
100. W. Hontscha, P. Hanggi, and E. Pollak, Phys. Rev. B 41, 2210 (1990). 10.1103/PhysRevB.41.2210
101. J. J. Sakurai and S. F. Tuan, Modern Quantum Mechanics (Addison-Wesley, Reading, MA, 1994).
102. D. Egorova and W. Domcke, J. Photochem. Photobiol., A 166, 19 (2004). 10.1016/j.jphotochem.2004.04.034
103. D. Egorova, M. Thoss, W. Domcke, and H. B. Wang, J. Chem. Phys. 119, 2761 (2003). 10.1063/1.1587121
104. J. R. Klauder, Ann. Phys. 254, 419 (1997). 10.1006/aphy.1996.5647 (Pubitemid 127341145)
105. R. A. Marcus, Rev. Mod. Phys. 65, 599 (1993). 10.1103/RevModPhys.65.599