On the theory of the CO+OH reaction, including H and C kinetic isotope effects

Journal of Chemical Physics

Volumn 123, Issue 9, 2005, Pages

  Chen, Wei Chen ^a   Marcus, R A ^a  

^a CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INTRAMOLECULAR ENERGY TRANSFER; KINETIC ISOTOPE EFFECTS; MOLECULAR-BEAM DATA; TUNNELING EFFECTS;

ELECTRON TUNNELING; ENERGY TRANSFER; ISOTOPES; MATHEMATICAL MODELS; PRESSURE EFFECTS; THERMAL EFFECTS;

COBALT COMPOUNDS;

EID: 24944499979     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2031208     Document Type: Article

References (63)

1. R. P. Wayne, Chemistry of Atmospheres, 3rd ed. (Oxford University Press, New York, 2000).
2. Combustion Chemistry, edited by, W. C. Gardiner, Jr., (Springer, New York, 1984).
3. A. Miyoshi, H. Matsui, and N. Washida, J. Chem. Phys. 100, 3532 (1994).
4. C. D. Jonah, W. A. Mulac, and P. Zeglinski, J. Phys. Chem. 88, 4100 (1984).
5. D. Fulle, H. F. Hamann, H. Hippler, and J. Troe, J. Chem. Phys. 105, 983 (1996).
6. A. R. Ravishankara and R. L. Thompson, Chem. Phys. Lett. 99, 377 (1983).
7. V. Lissianski, H. Yang, Z. Qin, M. R. Mueller, and K. S. Shin, Chem. Phys. Lett. 240, 57 (1995).
8. M. S. Wooldridge, R. K. Hanson, and C. T. Bowman, Int. J. Chem. Kinet. 28, 361 (1996).
9. M. S. Wooldridge, R. K. Hanson, and C. T. Bowman, 25th International Symposium on Combustion, University of California at Irvine, Irvine, CA, 13 July-5 August 1994, (The Combustion Institute, Pittsburgh, PA, (1994), pp. 741-748.
10. T. A. Brabbs, F. E. Belles, and R. S. Brokaw, 13th International Symposium on Combustion, University of Utah, 23-29 August 1970, (The Combustion Institute, Pittsburgh, PA, 1971), pp. 129-136.
11. M. J. Frost, P. Sharkey, and I. W. M. Smith, J. Phys. Chem. 97, 12254 (1993).
12. M. J. Frost, P. Sharkey, and I. W. M. Smith, Faraday Discuss. Chem. Soc. 91, 305 (1991).
13. A. J. Hynes, P. H. Wine, and A. R. Ravishankara, J. Geophys. Res. 91, 11815 (1986).
14. A. Hofzumahaus and F. Stuhl, Ber. Bunsenges. Phys. Chem. 88, 557 (1984).
15. R. Forster, M. Frost, D. Fulle, H. F. Hamann, H. Hippler, A. Schlepegrell, and J. Troe, J. Chem. Phys. 103, 2949 (1995).
16. N. F. Scherer, C. Sipes, R. B. Bernstein, and A. H. Zewail, J. Chem. Phys. 92, 5239 (1990).
17. D. M. Golden, G. P. Smith, A. B. McEwen, J. Phys. Chem. A 102, 8598 (1998).
18. H. G. Yu, J. T. Muckerman, and T. J. Sears, Chem. Phys. Lett. 349, 547 (2001).
19. T. V. Duncan and C. E. Miller, J. Chem. Phys. 113, 5138 (2000).
20. R. Valero and G. J. Kroes, J. Chem. Phys. 117, 8736 (2002).
21. R. S. Zhu, E. G. W. Diau, M. C. Lin, and A. M. Mebel, J. Phys. Chem. A 105, 11249 (2001).
22. J. P. Senosiain, C. B. Musgrave, and D. M. Golden, Int. J. Chem. Kinet. 35, 464 (2003).
23. R. Valero, D. A. McCormack, and G. J. Kroes, J. Chem. Phys. 120, 4263 (2004).
24. M. J. Lakin, D. Troya, G. C. Schatz, and L. B. Harding, J. Chem. Phys. 119, 5848 (2003).
25. D. M. Medvedev, S. K. Gray, E. M. Goldfield, M. J. Lakin, D. Troya, and G. C. Schatz, J. Chem. Phys. 120, 1231 (2004).
26. K. L. Feilberg, G. D. Billing, and M. S. Johnson, J. Phys. Chem. A 105, 11171 (2001).
27. J. P. Senosiain, S. J. Klippenstein, and J. A. Miller, Proc. Combust. Inst. 30, 945 (2005).
28. J. Troe, Proc. Combust. Inst. 27, 167 (1998).
29. C. M. Stevens, L. Kaplan, R. Gorse, S. Durkee, M. Compton, S. Cohen, and K. Bielling, Int. J. Chem. Kinet. 12, 935 (1980).
30. H. G. J. Smit, A. Volz, D. H. Ehhalt, and H. Knappe, in Stable Isotopes, edited by, H. Schmidt, H. Förstel, and, K. Heinzinger, (Elsevier, New York, 1982), pp. 147-152.
31. T. Röckmann, C. A. M. Brenninkmeijer, G. Saueressig, P. Bergamaschi, J. N. Crowley, H. Fischer, and P. J. Crutzen, Science 281, 544 (1998).
32. K. L. Feilberg, S. R. Sellevag, C. J. Nielsen, D. W. T. Griffith, and M. S. Johnson, Phys. Chem. Chem. Phys. 4, 4687 (2002).
33. K. L. Feilberg, M. S. Johnson, and C. J. Nielsen, Phys. Chem. Chem. Phys. 11, 2318 (2005).
34. B. Ruscic, M. Schwarz, and J. Berkowitz, J. Chem. Phys. 91, 6780 (1989).
35. B. Ruscic and M. Litorja, Chem. Phys. Lett. 316, 45 (2000).
36. M. E. Jacox, J. Chem. Phys. 88, 4598 (1988).
37. J. T. Petty, J. A. Harrison, and C. B. Moore, J. Phys. Chem. 97, 11194 (1993).
38. J. Nolte, J. Grussdorf, E. Temps, and H. G. Wagner, Z. Naturforsch., A: Phys. Sci. 48, 1234 (1993).
39. G. Poggi and J. S. Francisco, J. Chem. Phys. 120, 5073 (2004).
40. G. Paraskevopoulos and R. S. Irwin, J. Chem. Phys. 80, 259 (1984).
41. G. Paraskevopoulos and R. S. Irwin, Chem. Phys. Lett. 93, 138 (1982).
42. J. Bigeleisen and M. G. Mayer, J. Chem. Phys. 15, 261 (1947).
43. D. H. Volman, J. Photochem. Photobiol., A 100, 1 (1996).
44. With the same values of α for various bath gases, the difference of calculated rates by using the rotational constants and vibrational frequencies between CC and Yu (Ref.) is less than 1% as pressure is under 1000 torr. The values of carbon-isotope fractionation by CC is higher than the other by around 1 per mil at low pressure and around 2.5 per mil at 1 atm. Thus, the structures and vibrational frequencies by CC is good enough for this study.
45. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 98, revision A.11.3, Gaussian, Inc., Pittsburgh, PA, 2002.
46. The tunneling corrections for microcanonical systems were described by Marcus (Ref.). Instead of the usual sum over states N (EJ), Σ1, one sums over the TS-dependent tunneling over probabilities Σκ (εJ) for ε
47. R. A. Marcus, J. Chem. Phys. 45, 2138 (1966).
48. W. H. Miller, J. Am. Chem. Soc. 101, 6810 (1979).
49. J. Troe, J. Chem. Phys. 79, 6017 (1983).
50. The rotational barrier was obtained from the high-level ab initio calculations by Yu (Ref.).
51. The sharp barrier at TSd is not included in any analytical potential functions by Schatz (Refs.and).
52. R. A. Marcus, J. Chem. Phys. 45, 4500 (1966).
53. C. Eckart, Phys. Rev. 35, 1303 (1930).
54. Y. Q. Gao and R. A. Marcus, J. Chem. Phys. 114, 9807 (2001).
55. Y. Q. Gao and R. A. Marcus, J. Chem. Phys. 116, 137 (2002).
56. R. A. Marcus, J. Chem. Phys. 62, 1372 (1975).
57. G. Worry and R. A. Marcus, J. Chem. Phys. 67, 1636 (1977).
58. S. J. Klippenstein and R. A. Marcus, J. Chem. Phys. 93, 2418 (1990).
59. M. Brouard, D. W. Hughes, K. S. Kalogerakis, and J. P. Simons, J. Phys. Chem. A 102, 9559 (1998).
60. M. Brouard, D. W. Hughes, K. S. Kalogerakis, and J. P. Simons, J. Chem. Phys. 112, 4557 (2000).
61. M. Brouard, I. Burak, D. W. Hughes, K. S. Kalogerakis, J. P. Simons, and V. Stavros, J. Chem. Phys. 113, 3173 (2000).
62. The HO-CO distance of TSa optimized by B3LYP is too long, which is around 2.99 Å in B3LYP, so doubtful frequencies would be expected. A similar result happened when Lin used B3LYP6-311G (d,p) to calculate TSa. (Ref.).
63. H. S. Johnston and J. Heicklen, J. Phys. Chem. 66, 532 (1962).