Ab initio potential energy surface and quantum dynamics for the H + CH 4 → H2 + CH3 reaction

Journal of Chemical Physics

Volumn 134, Issue 6, 2011, Pages

  Zhou, Yong ^a   Fu, Bina ^a   Wang, Chunrui ^a   Collins, Michael A ^b   Zhang, Dong H ^a  

^a DALIAN INSTITUTE OF CHEMICAL PHYSICS   (China)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO POTENTIAL ENERGY SURFACE; BASIS SETS; COLLISION ENERGIES; DATA POINTS; GLOBAL POTENTIAL ENERGY SURFACES; HIGH ENERGY REGIONS; INTEGRAL CROSS-SECTIONS; INTERPOLATION SCHEMES; MOLECULAR CONFIGURATIONS; NUMBER OF DATUM; POLYATOMIC SYSTEMS; QUANTITATIVE ACCURACY; QUANTUM DYNAMICAL CALCULATIONS; QUANTUM DYNAMICS; REACTION PROBABILITY; TRAJECTORY METHOD;

POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY;

SURFACE REACTIONS;

HYDROGEN; METHANE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY;

HYDROGEN; METHANE; QUANTUM THEORY; SURFACE PROPERTIES;

EID: 79951781743     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3552088     Document Type: Article

References (74)

1. J. Warnatz, Combustion Chemistry, edited by, W. C. Gardiner, (Springer-Verlag, New York, 1984).
2. M. J. Kurylo, G. A. Hollinden, and R. B. Timmons, J. Chem. Phys. 52, 1773 (1970). 10.1063/1.1673216
3. M. J. Rabinowitz, J. W. Sutherland, P. M. Patterson, and R. B. Klemm, J. Phys. Chem. 95, 674 (1991). 10.1021/j100155a033
4. D. L. Baulch, C. J. Cobos, R. A. Cox, C. Esser, P. Frank, T. 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
5. J. P. Camden, H. A. Bechtel, D. J.A. Brown, and R. N. Zare, J. Chem. Phys. 123, 134301 (2005). 10.1063/1.2034507 (Pubitemid 41434702)
6. M. J. Jordan and R. G. Gilbert, J. Chem. Phys. 102, 5669 (1995). 10.1063/1.469298
7. J. Espinosa-Garca and J. C. Corchado, J. Phys. Chem. 100, 16561 (1996). 10.1021/jp961608q
8. H. -G. Yu and G. Nyman, J. Chem. Phys. 111, 3508 (1999). 10.1063/1.479634
9. H. -G. Yu, Chem. Phys. Lett. 332, 538 (2000). 10.1016/S0009-2614(00) 01313-0
10. M. L. Wang, Y. Li, J. Z. H. Zhang, and D. H. Zhang, J. Chem. Phys. 113, 1802 (2000). 10.1063/1.482013
11. F. Huarte-Larraaga and U. Manthe, J. Chem. Phys. 113, 5115 (2000). 10.1063/1.1311802
12. J. M. Bowman, D. Wang, X. Huang, F. Huarte-Larraaga, and U. Manthe, J. Chem. Phys. 114, 9683 (2001). 10.1063/1.1370944 (Pubitemid 32535637)
13. D. Y. Wang and J. M. Bowman, J. Chem. Phys. 115, 2055 (2001). 10.1063/1.1383048 (Pubitemid 32742763)
14. F. Huarte-Larraaga and U. Manthe, J. Phys. Chem. 105, 2522 (2001). doi:10.1021/jp003579w (Pubitemid 35373115)
15. J. Pu and D. G. Truhlar, J. Chem. Phys. 116, 1468 (2002). 10.1063/1.1427917 (Pubitemid 34133724)
16. F. Huarte-Larraaga and U. Manthe, J. Chem. Phys. 116, 2863 (2002). 10.1063/1.1436307 (Pubitemid 34198141)
17. M. L. Wang and J. Z. H. Zhang, J. Chem. Phys. 116, 6497 (2002). 10.1063/1.1462575 (Pubitemid 34460124)
18. J. Espinosa-Garca, J. Chem. Phys. 116, 10664 (2002). 10.1063/1.1480273 (Pubitemid 34751167)
19. J. Pu and D. G. Truhlar, J. Chem. Phys. 117, 1479 (2002). 10.1063/1.1485063 (Pubitemid 34923896)
20. M. L. Wang and J. Z. H. Zhang, J. Chem. Phys. 117, 3081 (2002). 10.1063/1.1494782 (Pubitemid 34962495)
21. H. Szichman and R. Baer, J. Chem. Phys. 117, 7614 (2002). 10.1063/1.1508372 (Pubitemid 35354323)
22. M. Yang, S.-Y. Lee, and D. H. Zhang, J. Chem. Phys. 117, 9539 (2002). 10.1063/1.1524181
23. J. Pu and D. G. Truhlar, J. Chem. Phys. 117, 10675 (2002). 10.1063/1.1518471
24. J. Palma, J. Echave, and D. C. Clary, J. Phys. Chem. A 106, 8256 (2002). 10.1021/jp014014i (Pubitemid 35382449)
25. X. Zhang, G.-H. Yang, K.-L. Han, M. L. Wang, and J. Z. H. Zhang, J. Chem. Phys. 118, 9266 (2003). 10.1063/1.1569475
26. T. Wu and U. Manthe, J. Chem. Phys. 119, 14 (2003). 10.1063/1.1577328
27. Q. Cui, X. He, M. L. Wang, and J. Z. H. Zhang, J. Chem. Phys. 119, 9455 (2003). 10.1063/1.1615514
28. B. Kerkeni and D. C. Clary, J. Chem. Phys. 120, 2308 (2004). 10.1063/1.1635816
29. Y. Zhao, T. Yamamoto, and W. H. Miller, J. Chem. Phys. 120, 3100 (2004). 10.1063/1.1641006
30. T. Wu, H.-J. Werner, and U. Manthe, Science 306, 2227 (2004). 10.1126/science.1104085 (Pubitemid 40024453)
31. F. Huarte-Larraaga and U. Manthe, J. Chem. Phys. 123, 204114 (2005). 10.1063/1.2132273 (Pubitemid 41721257)
32. X. Zhang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 124, 021104 (2006). 10.1063/1.2162532 (Pubitemid 43100171)
33. T. Wu, H. -J. Werner, and U. Manthe, J. Chem. Phys. 124, 164307 (2006). 10.1063/1.2189223
34. Z. Xie, J. M. Bowman, and X. Zhang, J. Chem. Phys. 125, 133120 (2006). 10.1063/1.2238871 (Pubitemid 44522330)
35. L. Zhang, S.-Y. Lee, and D. H. Zhang, J. Phys. Chem. A 110, 5513 (2006). 10.1021/jp0565960
36. C. Rangel, J. C. Corchado, and Joaqu Espinosa-Garca, J. Phys. Chem. A 110, 10375 (2006). 10.1021/jp063118w (Pubitemid 44412528)
37. M. Yang, D. H. Zhang, and S. -Y. Lee, J. Chem. Phys. 126, 064303 (2007). 10.1063/1.2434171
38. R. van Harrevelt, G. Nyman, and U. Manthe, J. Chem. Phys. 126, 084303 (2007). 10.1063/1.2464102 (Pubitemid 46355607)
39. L. Zhang, Y. Lu, S.-Y. Lee, and D. H. Zhang, J. Chem. Phys. 127, 234313 (2007). 10.1063/1.2812553
40. T. V. Albu, J. Espinosa-Garca, and D. G. Truhlar, Chem. Rev. 107, 5101 (2007). 10.1021/cr078026x (Pubitemid 350225871)
41. J. P. Layfield, M. D. Owens, and D. Troya, J. Chem. Phys. 128, 194302 (2008). 10.1063/1.2918358 (Pubitemid 351735887)
42. J. Espinosa-Garca, Phys. Chem. Chem. Phys. 10, 1277 (2008). 10.1039/b714489j
43. S. T. Banks and D. C. Clary, J. Chem. Phys. 130, 024106 (2009). 10.1063/1.3052076
44. J. C. Corchado, J. L. Bravo, and J. Espinosa-Garca, J. Chem. Phys. 130, 184314 (2009). 10.1063/1.3132223
45. J. Espinosa-Garca, G. Nyman, and J. C. Corchado, J. Chem. Phys. 130, 184315 (2009). 10.1063/1.3132594
46. S. T. Banks, C. S. Tautermann, S. M. Remmert, and D. C. Clary, J. Chem. Phys. 131, 044111 (2009). 10.1063/1.3177380
47. S. Andersson, G. Nyman, A. Arnaldsson, U. Manthe, and H. Jnsson, J. Phys. Chem. A 113, 4468 (2009). 10.1021/jp811070w
48. G. Schiffel and U. Manthe, J. Chem. Phys. 132, 084103 (2010). 10.1063/1.3304920
49. G. Schiffel and U. Manthe, J. Chem. Phys. 132, 191101 (2010). 10.1063/1.3428622
50. G. Schiffel and U. Manthe, J. Chem. Phys. 133, 174124 (2010). 10.1063/1.3489409
51. G. Schiffel, U. Manthe, and G. Nyman, J. Phys. Chem. A 114, 9617 (2010). 10.1021/jp911880u
52. W. Zhang, Y. Zhou, G. Wu, Y. Lu, H. Pan, B. Fu, Q. Shuai, L. Liu, S. Liu, L. Zhang, B. Jiang, D. Dai, S.-Y. Lee, Z. Xie, B. J. Braams, J. M. Bowman, M. A. Collins, D. H. Zhang, and X. Yang, Proc. Natl. Acad. Sci. U. S. A. 107, 12782 (2010). 10.1073/pnas.1006910107
53. F. Huarte-Larraaga and U. Manthe, J. Chem. Phys. 113, 5115 (2000). 10.1063/1.1311802
54. D. C. Clary, J. Phys. Chem. 98, 10678 (1994). 10.1021/j100093a004
55. G. Nyman and D. C. Clary, J. Chem. Phys. 101, 5756 (1994). 10.1063/1.467360
56. H. G. Yu, G. Nyman, and R. B. Walker, J. Chem. Phys. 109, 5896 (1998). 10.1063/1.477212 (Pubitemid 128674291)
57. H. G. Yu and G. Nyman, J. Chem. Phys. 110, 7233 (1999). 10.1063/1.478627
58. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 112, 585 (2000). 10.1063/1.480551
59. M. L. Wang and J. Z. H. Zhang, J. Chem. Phys. 114, 7013 (2001). 10.1063/1.1359447 (Pubitemid 32445481)
60. J. Palma and D. C. Clary, J. Chem. Phys. 112, 1859 (2000). 10.1063/1.480749
61. J. P. Camden, H. A. Bechtel, D. J. Ankeny Brown, M. R. Martin, R. N. Zare, W. Hu, G. Lendvay, D. Troya, and G. C. Schatz, J. Am. Chem. Soc. 127, 11898 (2005). 10.1021/ja052684m (Pubitemid 41233690)
62. J. P. Camden, W. Hu, H. A. Bechtel, D. J. Ankeny Brown, M. R. Martin, R. N. Zare, G. Lendvay, D. Troya, and G. C. Schatz, J. Phys. Chem. A 110, 677 (2006). 10.1021/jp053827u (Pubitemid 43164658)
63. W. Hu, G. Lendvay, D. Troya, G. C. Schatz, J. P. Camden, H. A. Bechtel, D. J. A. Brown, M. R. Martin, and R. N. Zare, J. Phys. Chem. A 110, 3017 (2006). 10.1021/jp055017o
64. T. Joseph, R. Steckler, and D. G. Truhlar, J. Chem. Phys. 87, 7036 (1987). 10.1063/1.453349
65. X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005). 10.1063/1.1834500 (Pubitemid 41047594)
66. Z. Xie, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 224307 (2005). 10.1063/1.1927529 (Pubitemid 40844875)
67. J. Ischtwan and M. A. Collins, J. Chem. Phys. 100, 8080 (1994). 10.1063/1.466801
68. K. C. Thompson, M. J. Jordan, and M. A. Collins, J. Chem. Phys. 108, 564 (1998). 10.1063/1.475419
69. R. P. Bettens and M. A. Collins, J. Chem. Phys. 111, 816 (1999). 10.1063/1.479368
70. O. Godsi, M. A. Collins, and U. Peskin, J. Chem. Phys. 132, 124106 (2010). 10.1063/1.3364817
71. K. C. Thompson, M. J. Jordan, and M. A. Collins, J. Chem. Phys. 108, 8302 (1998). 10.1063/1.476259
72. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 101, 1146 (1994). 10.1063/1.467808
73. M. Yang, D. H. Zhang, M. A. Collins, and S.-Y. Lee, J. Chem. Phys. 115, 174 (2001). 10.1063/1.1372335 (Pubitemid 32639807)
74. J. C. Corchado, private communications (2010).