A quasiclassical trajectory study of the reaction OH+CO→H+CO 2

Journal of Chemical Physics

Volumn 119, Issue 12, 2003, Pages 5848-5859

  Lakin, Matthew J ^a   Troya, Diego ^a   Schatz, George C ^a   Harding, Lawrence B ^b  

^a NORTHWESTERN UNIVERSITY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; CORRELATION METHODS; REACTION KINETICS; VAN DER WAALS FORCES;

QUASICLASSICAL TRAJECTORY;

POTENTIAL ENERGY;

EID: 0142121870     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1602061     Document Type: Article

References (56)

1. J. A. Miller, R. J. Kee, and C. K. Westbrook, Annu. Rev. Phys. Chem. 41, 345 (1990).
2. B. J. Finlayson-Pitts and J. N. Pitts, Jr., Atmospheric Chemistry of the Upper and Lower Atmosphere (Academic, San Diego, 2000).
3. N. F. Scherer, L. R. Khundkar, R. B. Bernstein, and A. H. Zewail, J. Chem. Phys. 87, 1451 (1987).
4. J. Brunning, D. W. Derbyshire, I. W. M. Smith, and M. D. Williams, J. Chem. Soc., Faraday Trans. 2 84, 105 (1988).
5. M. J. Frost, P. Sharkey, and I. W. M. Smith, Faraday Discuss. Chem. Soc. 91, 305 (1991).
6. D. M. Sonnenfroh, R. G. Macdonald, and K. Liu, J. Chem. Phys. 94, 6508 (1991).
7. S. I. Ionov, G. A. Brucker, C. Jaques, L. Valachovich, and C. Wittig, J. Chem. Phys. 99, 6553 (1993).
8. M. Alagia, N. Balucani, P. Casavecchia, D. Stranges, and G. G. Volpi, J. Chem. Phys. 98, 8341 (1993).
9. P. Casavecchia, N. Balucani, and G. G. Volpi, in Research in Chemical Kinetics, edited by R. G. Compton and G. Hancock (Elsevier Science, Amsterdam, 1993), Vol. 1, pp. 1-57.
10. D. Fulle, H. F. Hamann, H. Hippler, and J. Troe, J. Chem. Phys. 105, 983 (1996).
11. M. C. van Beek and J. J. ter Meulen, J. Chem. Phys. 115, 1843 (2001).
12. M. I. Lester, B. V. Pond, D. T. Anderson, L. B. Harding, and A. F. Wagner, J. Chem. Phys. 113, 9889 (2000).
13. M. I. Lester, B. V. Pond, M. D. Marshall, D. T. Anderson, L. B. Harding, and A. F. Wagner, Faraday Discuss. 118, 373 (2001).
14. D. C. Clary and G. C. Schatz, J. Chem. Phys. 99, 4578 (1993).
15. K. Kudla and G. C. Schatz, in The Chemical Dynamics and Kinetics of Small Radicals, edited by K. Liu and A. Wagner (World Scientific, Singapore, 1995), pp. 438-465.
16. D. H. Zhang and J. Z. H. Zhang, J. Chem. Phys. 103, 6512 (1995).
17. E. M. Goldfield, S. K. Gray, and G. C. Schatz, J. Chem. Phys. 102, 8807 (1995).
18. N. Balakrishnan and G. D. Billing, J. Chem. Phys. 104, 4005 (1996).
19. F. N. Dzegilenko and J. M. Bowman, J. Chem. Phys. 108, 511 (1998).
20. D. A. McCormack and G.-J. Kroes, J. Chem. Phys. 116, 4184 (2002); R. Valero and G.-J. Kroes, ibid. 117, 8736 (2002).
21. D. A. McCormack and G.-J. Kroes, J. Chem. Phys. 116, 4184 (2002); R. Valero and G.-J. Kroes, ibid. 117, 8736 (2002).
22. A. R. Ravishankara and R. L. Thompson, Chem. Phys. Lett. 99, 377 (1983).
23. M. J. Frost, P. Sharkey, and I. W. M. Smith, J. Phys. Chem. 97, 12254 (1993).
24. D. M. Golden, G. P. Smith, A. B. McEwen, C.-L. Yu, B. Eiteneer, M. Frenklach, G. L. Vaghjiani, A. R. Ravishankara, and F. P. Tully, J. Phys. Chem. A 102, 8598 (1998).
25. I. W. M. Smith and A. R. Ravishankara, J. Phys. Chem. A 106, 4798 (2002).
26. G. C. Schatz, M. S. Fitzcharles, and L. B. Harding, Faraday Discuss. Chem. Soc. 84, 359 (1987).
27. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley-Interscience, Chichester, 1984).
28. J. N. Murrell and J. A. Rodriguez (unpublished results).
29. C. F. Melius and R. J. Blint, Chem. Phys. Lett. 64, 183 (1979).
30. S. Carter and J. N. Murrell, Croat. Chem. Acta 57, 355 (1984).
31. K. Kudla, G. C. Schatz, and A. F. Wagner, J. Chem. Phys. 95, 1635 (1991).
32. K. S. Bradley and G. C. Schatz, J. Chem. Phys. 106, 8464 (1997).
33. T. V. Duncan and C. E. Miller, J. Chem. Phys. 113, 5138 (2000).
34. R. S. Zhu, E. G. W. Diau, M. C. Lin, and A. M. Mebel, J. Phys. Chem. A 105, 11249 (2001).
35. H.-G. Yu, J. T. Muckerman, and T. J. Sears, Chem. Phys. Lett. 349, 547 (2001).
36. K. Kudla, A. G. Koures, L. B. Harding, and G. C. Schatz, J. Chem. Phys. 96, 7465 (1992).
37. S. K. Gray, E. M. Goldfield, M. J. Lakin, D. Troya, and G. C. Schatz (unpublished).
38. P. J. Knowles, C. Hampel, and H.-J. Werner, J. Chem. Phys. 99, 5219 (1993).
39. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
40. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
41. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
42. MOLPRO is a package of ab initia programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlof et al.
43. N. Sathyamurthy and L. M. Raff, J. Chem. Phys. 63, 464 (1975).
44. D. Troya, M. J. Lakin, G. C. Schatz, L. B. Harding, and M. Gonzalez, J. Phys. Chem. B 106, 8148 (2002).
45. The new potential surface is available for downloading from the web at www.chem.northwestern.edu/̃schatz
46. J. M. Bowman and G. C. Schatz, Annu. Rev. Phys. Chem. 46, 169 (1995).
47. G. C. Schatz, M. Ter Horst, and T. Takayanagi, in Modern Methods for Multidimensional Dynamics Computations in Chemistry, edited by D. L. Thompson (World Scientific, Singapore, 1998), pp. 1-33.
48. C. W. Eaker and G. C. Schatz, J. Chem. Phys. 81, 2394 (1984).
49. G. C. Schatz, Comput. Phys. Commun. 51, 135 (1988).
50. C. W. Eaker and D. W. Schwenke, J. Chem. Phys. 103, 6984 (1995).
51. K. S. Serbie, Mol. Phys. 32, 1577 (1976); K. S. Sorbie and N. C. Handy, ibid. 32, 1327 (1976); 33, 1319 (1977).
52. K. S. Serbie, Mol. Phys. 32, 1577 (1976); K. S. Sorbie and N. C. Handy, ibid. 32, 1327 (1976); 33, 1319 (1977).
53. K. S. Serbie, Mol. Phys. 32, 1577 (1976); K. S. Sorbie and N. C. Handy, ibid. 32, 1327 (1976); 33, 1319 (1977).
54. L. L. Gibson and G. C. Schatz, J. Chem. Phys. 83, 3433 (1985).
55. G. C. Schatz, J. Phys. Chem. 99, 516 (1995).
56. D. Skouteris, D. E. Manolopoulos, W. S. Bian, H. J. Werner, L. H. Lai, and K. P. Liu, Science 286, 1713 (1999).