Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface

Journal of Chemical Physics

Volumn 128, Issue 1, 2008, Pages

  Lin, Shi Ying ^a   Guo, Hua ^a   Honvault, Pascal ^b   Xu, Chuanxiu ^c   Xie, Daiqian ^c  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b Faculté des Sciences et des Techniques La Bouloie   (France)

^c NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC EXCITATION; POTENTIAL ENERGY SURFACES; THERMAL EFFECTS;

ENERGY THRESHOLD; INTEGRAL CROSS SECTIONS;

RATE CONSTANTS;

EID: 38049091444     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2812559     Document Type: Article

References (63)

1. R. P. Wayne, Chemistry of Atmospheres (Oxford University Press, Oxford, 2000).
2. I. W. M. Smith, E. Herbst, and Q. Chang, Mon. Not. R. Astron. Soc. MNRAA4 0035-8711 10.1111/j.1365-2966.2004.07656.x 350, 323 (2004).
3. M. E. Summers, R. R. Conway, D. E. Siskind, M. H. Stevens, D. Offermann, M. Riese, P. Preusse, D. F. Strobel, and J. M. Russell, Science SCIEAS 0036-8075 10.1126/science.277.5334.1967 277, 1967 (1997).
4. E. Herbst and W. Klemperer, Astrophys. J. ASJOAB 0004-637X 10.1086/152436 185, 505 (1973).
5. J. A. Miller, R. J. Kee, and C. K. Westbrook, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.41.1.345 41, 345 (1990).
6. R. S. Lewis and R. T. Watson, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100463a002 84, 3495 (1980).
7. M. J. Howard and I. W. M. Smith, J. Chem. Soc., Faraday Trans. 2 JCFTBS 0300-9238 10.1039/f29817700997 77, 997 (1981).
8. W. H. Brune, J. J. Schwab, and J. G. Anderson, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100245a034 87, 4503 (1983).
9. I. W. M. Smith and D. W. A. Stewart, J. Chem. Soc., Faraday Trans. JCFTEV 0956-5000 10.1039/ft9949003221 90, 3221 (1994).
10. J. A. Miller, M. J. Pilling, and J. Troe, Proc. Combust. Inst. PCIRC2 1540-7489 10.1016/j.proci.2004.08.281 30, 43 (2005).
11. D. L. Baulch, C. T. Bowman, C. J. Cobos, R. A. Cox, T. Just, J. A. Kerr, M. J. Pilling, D. Stocker, J. Troe, W. Tsang, R. W. Walker, and J. Warnatz, J. Phys. Chem. Ref. Data JPCRBU 0047-2689 10.1063/1.1748524 34, 757 (2005).
12. R. Robertson and G. P. Smith, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp055863z 110, 6673 (2006).
13. D. Carty, A. Goddard, S. P. K. Kohler, I. R. Sims, and I. W. M. Smith, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp054429u 110, 3101 (2006).
14. J. A. Miller, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.450758 84, 6170 (1986).
15. L. A. M. Quintales, A. J. C. Varandas, and J. M. Alvarino, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100326a059 92, 4552 (1988).
16. J. Davidsson and G. Nyman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457984 92, 2407 (1990).
17. G. Nyman and J. Davidsson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457985 92, 2415 (1990).
18. M. R. Pastrana, L. A. M. Quintales, J. Brandao, and A. J. C. Varandas, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100384a019 94, 8073 (1990).
19. A. J. C. Varandas, J. Brandao, and M. R. Pastrana, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.462755 96, 5137 (1992).
20. J. A. Miller and S. J. Klippenstein, Int. J. Chem. Kinet. IJCKBO 0538-8066 10.1002/(SICI)1097-4601(1999)31:10<753::AID-JCK9>3.0.CO;2-M 31, 753 (1999).
21. L. B. Harding, A. I. Maergoiz, J. Troe, and V. G. Ushakov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1314374 113, 11019 (2000).
22. J. Troe and V. G. Ushakov, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1388201 115, 3621 (2001).
23. A. J. C. Varandas, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.08.023 396, 182 (2004).
24. A. J. C. Varandas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465407 99, 1076 (1993).
25. T. C. Germann and W. H. Miller, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp9703622 101, 6358 (1997).
26. D. E. Skinner, T. C. Germann, and W. H. Miller, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp980872b 102, 3828 (1998).
27. C. Xu, D. Xie, P. Honvault, S. Y. Lin, and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2753484 127, 024304 (2007).
28. R. T Pack, E. A. Butcher, and G. A. Parker, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.469334 102, 5998 (1995).
29. A. J. H. M. Meijer and E. M. Goldfield, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475929 108, 5404 (1998).
30. A. J. H. M. Meijer and E. M. Goldfield, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478054 110, 870 (1999).
31. P. Honvault and J.-M. Launay, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.480016 111, 6665 (1999).
32. S. Y. Lin and H. Guo, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp031184h 108, 2141 (2004).
33. C. F. Melius and R. J. Blint, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(79)87305-4 64, 183 (1979).
34. B. Kendrick and R. T Pack, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.468765 102, 1994 (1995).
35. C. Xu, D. Xie, D. H. Zhang, S. Y. Lin, and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1944290 122, 244305 (2005).
36. S. Y. Lin, D. Xie, and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2349476 125, 091103 (2006).
37. C. Xu, B. Jiang, D. Xie, S. C. Farantos, S. Y. Lin, and H. Guo, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp072319c 111, 10353 (2007).
38. S. Y. Lin, H. Guo, P. Honvault, and D. Xie, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0658039 110, 23641 (2006).
39. D. Xie, C. Xu, T.-S. Ho, H. Rabitz, G. Lendvay, S. Y. Lin, and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2446994 126, 074315 (2007).
40. P. Honvault, S. Y. Lin, D. Xie, and H. Guo, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp072904d 111, 5349 (2007).
41. M. Hankel, S. C. Smith, and A. J. H. M. Meijer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2762220 127, 064316 (2007).
42. D. C. Clary, Mol. Phys. MOPHAM 0026-8976 10.1080/00268978400102101 53, 3 (1984).
43. J. Troe, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100407a007 90, 3485 (1986).
44. J. M. Bowman, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100166a014 95, 4960 (1991).
45. P. Honvault and J.-M. Launay, in Theory of Chemical Reaction Dynamics, edited by, A. Lagana, and, G. Lendvay, (Kluwer, Dordrecht, 2004), p. 187.
46. P. Honvault and J.-M. Launay, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1338973 114, 1057 (2001).
47. P. Soldan, M. T. Cvitas, J. M. Hutson, P. Honvault, and J.-M. Launay, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.153201 89, 153201 (2002).
48. H. Guo, in Theory of Chemical Reaction Dynamics, edited by, A. Lagana, and, G. Lendvay, (Kluwer, Dordrecht, 2004), p. 217.
49. S. Y. Lin and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2163871 124, 031101 (2006).
50. S. Y. Lin, H. Guo, and L. Baares, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0682715 111, 2376 (2007).
51. S. Y. Lin and H. Guo, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.74. 022703 74, 022703 (2006).
52. J. C. Light and T. Carrington, Jr., Adv. Chem. Phys. ADCPAA 0065-2385 10.1002/9780470141731.ch4 114, 263 (2000).
53. M. M. Graff and A. F. Wagner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457986 92, 2423 (1990).
54. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.467551 101, 3671 (1994).
55. R. Fei, X. S. Zheng, and G. E. Hall, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp963334c 101, 2541 (1997).
56. S. Y. Lin and H. Guo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1756584 120, 9907 (2004).
57. E. M. Goldfield and A. J. H. M. Meijer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1326904 113, 11055 (2000).
58. F. J. Aoiz, L. Baares, and V. J. Herrero, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp063815o 110, 12546 (2006).
59. D. Quan, E. Herbst, T. Millar, S. Y. Lin, H. Guo, P. Honvault, and D. Xie, " New theoretical results concerning the interstellar abundance of molecular oxygen.," Astrophys. J. ASJOAB 0004-637X (submitted).
60. C. Xu and D. Xie (private communication).
61. A. I. Maergoiz, E. E. Nikitin, J. Troe, and V. G. Ushakov, in Theory of Chemical Reaction Dynamics, edited by, A. Lagana, and, G. Lendvay, (Kluwer, Dordrecht, 2004), p. 21.
62. J. A. Klos, P. J. Dagdigian, and M. Alexander (unpublished).
63. B. Kendrick and R. T Pack, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473449 106, 3519 (1997).