Comparison of quantum dynamics and quantum transition state theory estimates of the H + CH4 reaction rate

Journal of Physical Chemistry A

Volumn 113, Issue 16, 2009, Pages 4468-4478

  Andersson, Stefan ^a   Nyman, Gunnar ^a   Arnaldsson, Andri ^b   Manthe, Uwe ^c   Jonsson, Hannes ^b  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

^b UNIVERSITY OF ICELAND   (Iceland)

^c BIELEFELD UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION FUNCTION; INSTANTON THEORY; QUANTUM DYNAMICS; QUANTUM TRANSITION STATE THEORIES; TEMPERATURE INTERVALS; TEMPERATURE RANGE; THERMAL RATE CONSTANT; TIME-DEPENDENT HARTREE METHOD; TRANSITION STATE THEORIES;

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM INTERFERENCE DEVICES;

RATE CONSTANTS;

EID: 65749104669     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp811070w     Document Type: Article

References (91)

1. Takayanagi, T. J. Chem. Phys. 1996, 104, 2237.
2. Yu, H.-G.; Nyman, G. J. Chem. Phys. 1999, 111, 3508.
3. Wang, M. L.; Li, Y.; Zhang, J. Z. H.; Zhang, D. H. J. Chem. Phys. 2000, 113, 1802.
4. Wang, D.; Bowman, J. M. J. Chem. Phys. 2001, 115, 2055.
5. Yu, H.-G. Chem. Phys. Lett. 2000, 332, 538.
6. Palma, J.; Echave, J.; Clary, D. C. J. Phys. Chem. A 2002, 106, 8256.
7. Wang, M. L.; Zhang, J. Z. H. J. Chem. Phys. 2002, 117, 3081.
8. Wang, M. L.; Zhang, J. Z. H. J. Chem. Phys. 2002, 116, 6497.
9. Yang, M.; Zhang, D. H.; Lee, S.-Y. J. Chem. Phys. 2002, 117, 9539.
10. Wang, D. J. Chem. Phys. 2002, 117, 9806.
11. Wang, D. J. Chem. Phys. 2003, 118, 1184.
12. Pu, J.; Corchado, J. C.; Truhlar, D. G. J. Chem. Phys. 2001, 115, 6266.
13. Pu, J.; Truhlar, D. G. J. Chem. Phys. 2002, 117, 1479.
14. Pu, J.; Truhlar, D. G. J. Chem. Phys. 2001, 114, 1468.
15. Pu, J.; Truhlar, D. G. J. Chem. Phys. 2002, 117, 10675.
16. Espinosa-Garcia, J. J. Chem. Phys. 2002, 116, 10664.
17. Kerkeni, B.; Clary, D. C. J. Chem. Phys. 2004, 120, 2308.
18. Zhao, Y.; Yamamoto, T.; Miller, W. H. J. Chem. Phys. 2004, 120, 3100.
19. Huarte-Larranaga, F.; Manthe, U. J. Chem. Phys. 2000, 113, 5115.
20. Huarte-Larranaga, F.; Manthe, U. J. Phys. Chem. A 2001, 105, 2522.
21. Huarte-Larranaga, F.; Manthe, U. J. Chem. Phys. 2002, 116, 2863.
22. Wu, T.; Werner, H.-J.; Manthe, U. Science 2004, 306, 2227.
23. Wu, T.; Werner, H.-J.; Manthe, U. J. Chem. Phys. 2006, 124, 164307.
24. van Harrevelt, R.; Nyman, G.; Manthe, U. J. Chem. Phys. 2007, 126, 084303.
25. Nyman, G.; van Harrevelt, R.; Manthe, U. J. Phys. Chem. A 2007, 111, 10331.
26. Huarte-Larranaga, F.; Manthe, U. J. Chem. Phys. 2002, 117, 4635.
27. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. Chem. Phys. Lett. 1990, 165, 73.
28. Manthe, U.; Meyer, H.-D.; Cederbaum, L. S. J. Chem. Phys. 1992, 97, 3199.
29. Yamamoto, T. J. Chem. Phys. 1960, 33, 281.
30. Miller, W. H. J. Chem. Phys. 1974, 61, 1823.
31. Miller, W. H.; Schwartz, S. D.; Tromp, J. W. J. Chem. Phys. 1983, 79, 4889.
32. Arnaldsson, A.; Bligaard, T.; Jonsson, H. In preparation.
33. (a) Arnaldsson, A.; Bligaard, T.; Jonsson, H. In preparation. (b) Arnaldsson, A. PhD thesis; University of Washington, 2007.
34. Marcus, R. A. J. Chem. Phys. 1966, 45, 4493.
35. Garrett, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1979, 101, 4534.
36. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. In The Theory of Chemical Reactions; Baer, M., Ed.; CRC: Boca Raton, FL, 1985; Vol.4.
37. Liu, Y.-P.; Lynch, G. C.; Truong, T. N.; Lu, D.-h.; Truhlar, D. G J. Am. Chem. Soc. 1993, 115, 2408.
38. Liu, Y.-P.; Lu, D.-h.; Gonzalez, A.; Truhlar, D. G.; Garrett, B. C J. Am. Chem. Soc. 1993, 115, 7806.
39. Fernandez-Ramos, A.; Truhlar, D. G. J. Chem. Phys. 2001, 114, 1491.
40. Fernandez-Ramos, A.; Ellingson, B. A.; Garrett, B. C.; Truhlar, D. G. In Reviews in Computational Chemistry; Lipkowitz, K. B., Cundari, T. R., Eds.; Wiley-VCH: Hoboken, NJ, 2007; Vol.23, p 125.
41. Corchado, J. C.; et al. POLYRATE-Version 9.6; University of Minnesota: Minneapolis, MN, 2007.
42. Feynman, R. P.; Hibbs, A. R. Quantum Mechanics and Path Integrals; McGraw-Hill: New York, 1965.
43. Feynman, R. P. Statistical Mechanics; Addison-Wesley: Reading, MA, 1998.
44. Gillan, M. J. Phys. C: Solid State Phys. 1987, 20, 3621.
45. Voth, G. A.; Chandler, D.; Miller, W. H. J. Chem. Phys. 1989, 91, 7749.
46. Messina, M.; Schenter, G. K.; Garrett, B. C. J. Chem. Phys. 1995, 103, 3430.
47. Mills, G.; Schenter, G. K.; Makarov, D. E.; Jonsson, H. Chem. Phys. Lett. 1997, 278, 91.
48. Pollak, E.; Liao, J.-L. J. Chem. Phys. 1998, 108, 2733.
49. Jang, S.; Voth, G. A. J. Chem. Phys. 2000, 112, 8747.
50. Miller, W. H.; Zhao, Y.; Ceotto, M.; Yang, S. J. Chem. Phys. 2003, 119, 1329.
51. Miller, W. H. J. Chem. Phys. 1975, 62, 1899.
52. Coleman, S. Phys. Rev.D 1977, 15, 2929.
53. Callan, C. G., Jr.; Coleman, S. Phys. Rev.D 1977, 16, 1762.
54. Coleman, S. In The Whys of Subnuclear Physics; Zichichi, A., Ed.; Plenum: New York, 1979.
55. Schafer, T.; Shuryak, E. V. Rev. Mod. Phys. 1998, 70, 323.
56. Langer, J. S. Ann. Phys. 1967, 41, 108.
57. Langer, J. S. Ann. Phys. 1969, 54, 258.
58. Affleck, I. Phys. Rev. Lett. 1981, 46, 388.
59. Chapman, S.; Garrett, B. C.; Miller, W. H. J. Chem. Phys. 1975, 63, 2710.
60. Benderskii, V. A.; Makarov, D. E.; Wight, C. A. Adv. Chem. Phys. 1994, 88,1.
61. Siebrand, W.; Smedarchina, Z.; Zgierski, M. Z.; Fernandez-Ramos, A. Int. Rev. Phys. Chem. 1999, 18,5.
62. Smedarchina, Z.; Fernandez-Ramos, A.; Siebrand, W. J^ComPMtm Chem. 2001, 22, 787.
63. Hanggi, P.; Talkner, P.; Borkovec, M. Rev. Mod. Phys. 1990, 62, 251.
64. Jordan, M. J. T.; Gilbert, R. G. J. Chem. Phys. 1995, 102, 5669.
65. Zhao, Y.; Yamamoto, T.; Miller, W. H. J. Chem. Phys. 2004, 120, 3100.
66. Matzkies, F.; Manthe, U. J. Chem. Phys. 1998, 108, 4828.
67. Manthe, U.; Miller, W. H. J. Chem. Phys. 1993, 99, 3411.
68. Matzkies, F.; Manthe, U. J. Chem. Phys. 1997, 106, 2646.
69. Bowman, J. M. J. Phys. Chem. 1991, 95, 4960.
70. Manthe, U.; Huarte-Larranaga, F. Chem. Phys. Lett. 2001, 349, 321.
71. Bowman, J. M.; Wang, D.; Huang, X.; Huarte-Larranaga, F.; Manthe, U. J. Chem. Phys. 2001, 114, 9683.
72. Manthe, U.; Matzkies, F. Chem. Phys. Lett. 1998, 282, 442.
73. Makarov, D. E.; Topaler, M. Phys. Rev.E1995, 52, 178.
74. Chandler, D.; Wolynes, P. G. J. Chem. Phys. 1981, 74, 4078.
75. Manthe, U. J. Chem. Phys. 1995, 102, 9205.
76. Manthe, U. J. Theor. Comput. Chem. 2002, 1, 153.
77. Henkelman, G.; Jonsson, H. J. Chem. Phys. 1999, 111, 7010.
78. Olsen, R. A.; Kroes, G. J.; Henkelman, G.; Arnaldsson, A.; Jonsson, H. J. Chem. Phys. 2004, 121, 9776.
79. Wigner, E. Z. Phys. Chem. B 1932, 19, 203.
80. Wigner, E. Trans. Faraday Soc. 1938, 34, 29.
81. Skodje, R. T.; Truhlar, D. G. J. Phys. Chem. 1981, 85, 624.
82. Mielke, S. L.; Allison, T. C.; Truhlar, D. G.; Schwenke, D. W. J. Phys. Chem. 1996, 100, 13588.
83. Wang, H.; Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1997, 107, 7194.
84. Manthe, U.; Bian, W.; Werner, H.-J. Chem. Phys. Lett. 1999, 313, 647.
85. Nobusada, K.; Nakamura, H. J. Phys. Chem. A 1999, 103, 6715.
86. Bowman, J. M. Theor. Chem. Acc. 1998, 108, 125.
87. Thompson, W. H.; Miller, W. H. J. Chem. Phys. 1997, 106, 142.
88. Matzkies, F.; Manthe, U. J. Chem. Phys. 2000, 112, 130.
89. Zhang, D. H.; Lee, S.-Y. J. Chem. Phys. 1999, 110, 4435.
90. Manthe, U.; Matzkies, F. J. Chem. Phys. 2000, 113, 5725.
91. Huarte-Larranaga, F.; Manthe, U. J. Chem. Phys. 2003, 118, 8261.