Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

Journal of Chemical Physics

Volumn 134, Issue 4, 2011, Pages

  Suleimanov, Yury V ^a   Collepardo Guevara, Rosana ^a   Manolopoulos, David E ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BIMOLECULAR REACTION; DIVIDING SURFACES; EFFICIENT IMPLEMENTATION; GASPHASE; HYDROGEN ABSTRACTION REACTION; INSTANTONS; POLYATOMIC REACTIONS; QUANTUM MECHANICAL; QUANTUM TRANSITION STATE THEORIES; RATE COEFFICIENTS; RING POLYMERS; TEMPERATURE RANGE; THERMAL RATE COEFFICIENTS; TIME-DEPENDENT; TRANSITION STATE; TUNNELING REGIME;

BENCHMARKING; DYNAMICS; HARTREE APPROXIMATION; METHANE; MOLECULAR DYNAMICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

REACTION RATES;

EID: 79551605555     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3533275     Document Type: Article

References (80)

1. S. C. Althorpe and D. C. Clary, Annu. Rev. Phys. Chem. 54, 493 (2003). 10.1146/annurev.physchem.54.011002.103750
2. D. G. Truhlar and B. C. Garrett, Acc. Chem. Res. 13, 440 (1980). 10.1021/ar50156a002
3. D. G. Truhlar and B. C. Garrett, Annu. Rev. Phys. Chem. 35, 159 (1984). 10.1146/annurev.pc.35.100184.001111
4. M. J. Gillan, Phys. Rev. Lett. 58, 563 (1987). 10.1103/PhysRevLett.58.563
5. M. J. Gillan, J. Phys. C 20, 3621 (1987). 10.1088/0022-3719/20/24/005
6. G. A. Voth, D. Chandler, and W. H. Miller, J. Chem. Phys. 91, 7749 (1989). 10.1063/1.457242
7. A. Warshel and Z. T. Chu, J. Chem. Phys. 93, 4003 (1990). 10.1063/1.458785
8. J.-K. Hwang, Z. T. Chu, A. Yadav, and A. Warshel, J. Phys. Chem. 95, 8445 (1991). 10.1021/j100175a009
9. J.-K. Hwang and A. Warshel, J. Phys. Chem. 97, 10053 (1993). 10.1021/j100141a026
10. J. Cao and G. A. Voth, J. Chem. Phys. 100, 5106 (1994). 10.1063/1.467176
11. N. F. Hansen and H. C. Andersen, J. Chem. Phys. 101, 6032 (1994). 10.1063/1.467318
12. N. F. Hansen and H. C. Andersen, J. Phys. Chem. 100, 1137 (1994). 10.1021/jp951605y
13. D. G. Truhlar, B. C. Garrett, and S. J. Klippenstein, J. Phys. Chem. 100, 12771 (1996). 10.1021/jp953748q
14. E. Geva, Q. Shi, and G. A. Voth, J. Chem. Phys. 115, 9209 (2001). 10.1063/1.1412870 (Pubitemid 33128022)
15. W. H. Miller, Y. Zhao, M. Ceotto, and S. Yang, J. Chem. Phys. 119, 1329 (2003). 10.1063/1.1580110
16. C. Venkataraman and W. H. Miller, J. Phys. Chem. A 108, 3035 (2004). 10.1021/jp031112q
17. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 122, 084106 (2005). 10.1063/1.1850093 (Pubitemid 41047448)
18. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 123, 034102 (2005). 10.1063/1.1954769 (Pubitemid 41117885)
19. B. J. Braams and D. E. Manolopoulos, J. Chem. Phys. 125, 124105 (2006). 10.1063/1.2357599 (Pubitemid 44484188)
20. I. R. Craig and D. E. Manolopoulos, J. Chem. Phys. 121, 3368 (2004). 10.1063/1.1777575
21. D. Chandler and P. G. Wolynes, J. Chem. Phys. 74, 4078 (1981). 10.1063/1.441588
22. R. Collepardo-Guevara, I. R. Craig, and D. E. Manolopoulos, J. Chem. Phys. 128, 144502 (2008). 10.1063/1.2883593 (Pubitemid 351537173)
23. T. E. Markland, S. Habershon, and D. E. Manolopoulos, J. Chem. Phys. 128, 194506 (2008). 10.1063/1.2925792 (Pubitemid 351733988)
24. R. Collepardo-Guevara, Yu. V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 130, 174713 (2009); 10.1063/1.3127145
25. R. Collepardo-Guevara, Yu. V. Suleimanov, and D. E. Manolopoulos, J. Chem. Phys. 133, 049902 (2010). 10.1063/1.3464477
26. J. O. Richardson and S. C. Althorpe, J. Chem. Phys. 131, 214106 (2009). 10.1063/1.3267318
27. C. G. Callan and S. Coleman, Phys. Rev. D 16, 1762 (1977). 10.1103/PhysRevD.16.1762
28. G. Mills, G. K. Schenter, D. E. Makarov, and H. Jnsson, Chem. Phys. Lett. 278, 91 (1997). 10.1016/S0009-2614(97)00886-5
29. W. H. Miller, J. Chem. Phys. 62, 1899 (1975). 10.1063/1.430676
30. C. H. Bennett, in Algorithms for Chemical Computations, ACS Symposium Series Vol. 46, edited by, R. E. Christofferson, (American Chemical Society, Washington, DC, 1977), p. 63. 10.1021/bk-1977-0046.ch004
31. D. Chandler, J. Chem. Phys. 68, 2959 (1978). 10.1063/1.436049
32. G. M. Torrie and J. P. Valleau, Chem. Phys. Lett. 28, 578 (1974). 10.1016/0009-2614(74)80109-0
33. G. M. Torrie and J. P. Valleau, J. Comput. Phys. 23, 187 (1977). 10.1016/0021-9991(77)90121-8
34. D. Frenkel and B. Smit, Understanding Molecular Simulation (Academic, New York, 2002), Chaps. 15 and 16.
35. D. Chandler, An Introduction to Modern Statistical Mechanics (Oxford University Press, New York, 1987).
36. W. K. den Otter, W. J. Briels, J. Chem. Phys. 109, 4139 (1998). 10.1063/1.477019 (Pubitemid 128678625)
37. J. Schlitter and M. Klhn, J. Chem. Phys. 118, 2057 (2003). 10.1063/1.1534578
38. M. Sprik and G. Coccotti, J. Chem. Phys. 109, 7737 (1998). 10.1063/1.477419 (Pubitemid 128678344)
39. J. Warnatz, in Combustion Chemistry, edited by, W. C. Gardiner, (Springer-Verlag, New York, 1984), p. 197.
40. J. Pu, J. C. Corchado, and D. G. Truhlar, J. Chem. Phys. 115, 6266 (2001). 10.1063/1.1398581 (Pubitemid 33006224)
41. J. Pu and D. G. Truhlar, J. Chem. Phys. 116, 1468 (2001). 10.1063/1.1427917
42. J. Pu and D. G. Truhlar, J. Chem. Phys. 117, 1479 (2002). 10.1063/1.1485063 (Pubitemid 34923896)
43. J. Pu and D. G. Truhlar, J. Chem. Phys. 117, 10675 (2002). 10.1063/1.1518471
44. J. Espinosa-Garca, J. Chem. Phys. 116, 10664 (2002). 10.1063/1.1480273 (Pubitemid 34751167)
45. J. Espinosa-Garca, G. Nyman, and J. C. Corchado, J. Chem. Phys. 130, 184315 (2009). 10.1063/1.3132594
46. J. C. Corchado, J. L. Bravo, and J. Espinosa-Garca, J. Chem. Phys. 130, 184314 (2009). 10.1063/1.3132223
47. Y. Zhao, T. Yamamoto, and W. H. Miller, J. Chem. Phys. 120, 3100 (2004). 10.1063/1.1641006
48. S. Andersson, G. Nyman, A. Arnaldsson, U. Manthe, and H. Jnsson, J. Phys. Chem. A 113, 4468 (2009). 10.1021/jp811070w
49. H.-G. Yu and G. Nyman, J. Chem. Phys. 111, 3508 (1999). 10.1063/1.479634
50. D. Wang and J. M. Bowman, J. Chem. Phys. 115, 2055 (2001). 10.1063/1.1383048 (Pubitemid 32742763)
51. J. Palma, J. Echave, and D. C. Clary, J. Phys. Chem. A 106, 8256 (2002). 10.1021/jp014014i (Pubitemid 35382449)
52. M. Wang and J. Zhang, J. Chem. Phys. 117, 3081 (2002). 10.1063/1.1494782 (Pubitemid 34962495)
53. M. Wang, D. H. Zhang, and S.-Y. Lee, J. Chem. Phys. 117, 9539 (2002). 10.1063/1.1524181
54. B. Kerkeni and D. C. Clary, J. Chem. Phys. 120, 2308 (2004). 10.1063/1.1635816
55. L. Zhang, Y. Lu, S.-Y. Lee, and D. H. Zhang, J. Chem. Phys. 127, 234313 (2007). 10.1063/1.2812553
56. F. Huarte-Larraage and U. Manthe, J. Chem. Phys. 113, 5115 (2000). 10.1063/1.1311802
57. F. Huarte-Larraage and U. Manthe, J. Phys. Chem. A 105, 2522 (2001). 10.1021/jp003579w (Pubitemid 35373115)
58. F. Huarte-Larraage and U. Manthe, J. Chem. Phys. 116, 2863 (2002). 10.1063/1.1436307 (Pubitemid 34198141)
59. T. Wu, H.-J. Werner, and U. Manthe, Science 306, 2227 (2004). 10.1126/science.1104085 (Pubitemid 40024453)
60. T. Wu, H.-J. Werner, and U. Manthe, J. Chem. Phys. 124, 164307 (2006). 10.1063/1.2189223
61. G. Schiffel and U. Manthe, J. Chem. Phys. 132, 084103 (2010). 10.1063/1.3304920
62. W. H. Miller, J. Chem. Phys. 61, 1823 (1974). 10.1063/1.1682181
63. T. Yamamoto and W. H. Miller, J. Chem. Phys. 120, 3086 (2004). 10.1063/1.1641005
64. F. Huarte-Larraage and U. Manthe, Z. Phys. Chem. 221, 171 (2007). 10.1524/zpch.2007.221.2.171
65. J. M. Bowman, D. Wang, X. Huang, F. Huarte-Larraage, and U. Manthe, J. Chem. Phys. 114, 9683 (2001). 10.1063/1.1370944 (Pubitemid 32535637)
66. U. Manthe and F. Huarte-Larraage, Chem. Phys. Lett. 349, 321 (2001). 10.1016/S0009-2614(01)01207-6 (Pubitemid 33630897)
67. J. Kstner and W. Thiel, J. Chem. Phys. 123, 144104 (2005). 10.1063/1.2052648 (Pubitemid 41476700)
68. J. Kstner and W. Thiel, J. Chem. Phys. 124, 234106 (2006). 10.1063/1.2206775 (Pubitemid 43938886)
69. J. Kstner, J. Chem. Phys. 131, 034109 (2009). 10.1063/1.3175798
70. M. J. T. Jordan and R. G. Gilbert, J. Chem. Phys. 102, 5669 (1995). 10.1063/1.469298
71. T. Albu, J. Espinosa-Garca, and D. G. Truhlar, Chem. Rev. 107, 5101 (2007). 10.1021/cr078026x (Pubitemid 350225871)
72. X. Zhang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 124, 021104 (2006). 10.1063/1.2162532 (Pubitemid 43100171)
73. Z. Xie, J. M. Bowman, and X. Zhang, J. Chem. Phys 125, 133120 (2006). 10.1063/1.2238871 (Pubitemid 44522330)
74. D. L. Baulch, C. J. Cobos, R. A. Cox, C. Esser, P. Frank, Th. Just, J. A. Kerr, M. J. Pilling, J. Troe, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data 21, 411 (1992). 10.1063/1.555908
75. J. W. Sutherland, M.-C. Su, and J. V. Michael, Int. J. Chem. Kinet. 33, 669 (2001). 10.1002/kin.1064 (Pubitemid 33018028)
76. H. C. Andersen, J. Chem. Phys. 72, 2384 (1980). 10.1063/1.439486
77. M. Ceriotti, M. Parrinello, T. E. Markland, and D. E. Manolopoulos, J. Chem. Phys. 133, 124104 (2010). 10.1063/1.3489925
78. H. C. Andersen, J. Comput. Phys. 52, 24 (1983). 10.1016/0021-9991(83) 90014-1
79. D. E. Makarov and M. Topaler, Phys. Rev. E 52, 178 (1995). 10.1103/physRevE.52.178
80. M. Messina, G. K. Schenter, and B. C. Garrett, J. Chem. Phys. 103, 3430 (1995). 10.1063/1.470227