Ab initio ground potential energy surface and quasiclassical trajectory study of the O(1D)+CH4X1A1→OH(X 2II)+CH3(X2A″2) reaction dynamics

Journal of Chemical Physics

Volumn 111, Issue 19, 1999, Pages 8913-8924

  González, Miguel ^a   Hernando, Jordi ^a   Baños, Irene ^b   Sayos R ^a  

^a UNIVERSITY OF BARCELONA   (Spain)

^b UNIVERSITY OF LA RIOJA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041438079     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480236     Document Type: Article

References (54)

1. J. R. Wiesenfeld, Acc. Chem. Res. 15, 110 (1982).
2. P. Warneck, Chemistry of the Natural Atmosphere (Academic, San Diego, 1988).
3. E. B. Burnett and C. R. Burnett, J. Atmos. Chem. 21, 13 (1995).
4. M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, and A. N. Syverud, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
5. R. Atkinson, D. L. Baulch, R. A. Cox, R. F. Hampson, Jr., J. A. Kerr, and J. Troe, J. Phys. Chem. Ref. Data 21, 1215 (1992).
6. M. González, J. Hernando, J. Millán, and R. Sayós, J. Chem. Phys. 110, 7326 (1999).
7. W. Hack and H. Thiesemann, J. Phys. Chem. 99, 17364 (1995).
8. S. Satpayal, J. Park, R. Bersohn, and B. Katz, J. Chem. Phys. 91, 6873 (1989).
9. Y. Matsumi, K. Tonokura, Y. Inagaki, and M. Kawasaki, J. Phys. Chem. 97, 6816 (1993).
10. R. A. Brownsword, M. Hillenkamp, P. Schmiechen, H.-R. Volpp, and H. P. Upadhyaya, J. Phys. Chem. 102, 4438 (1998).
11. J. J. Lin, S. Harich, Y. T. Lee, and X. Yang, J. Chem. Phys. 110, 10821 (1999).
12. A. C. Luntz, J. Chem. Phys. 73, 1143 (1980).
13. P. M. Aker, J. J. A. O'Brien, and J. J. Sloan, J. Chem. Phys. 84, 745 (1986).
14. S. G. Cheskis, A. A. Iogansen, P. V. Kulakov, I. Yu. Razuvaev, O. M. Sarkisov, and A. A. Titov, Chem. Phys. Lett. 155, 37 (1989).
15. C. R. Park and J. R. Wiesenfeld, J. Chem. Phys. 95, 8166 (1991).
16. Y. Rudich, Y. Hurwitz, G. J. Frost, V. Vaida, and R. Naaman, J. Chem. Phys. 99, 4500 (1993).
17. M. González, J. Hernando, R. Sayós, M. P. Puyuelo, P. A. Enríquez, J. Guallar, and I. Baños, Faraday Discuss. 108, 453 (1997).
18. S. Wada and K. Obi, J. Phys. Chem. 102, 3481 (1998).
19. M. Brouard, S. P. Duxon, and J. P. Simons, Isr. J. Chem. 34, 67 (1994).
20. M. Brouard and J. P. Simons, The Stereodynamics of Photon Initiated Bimolecular Reactions, in The Chemical Dynamics and Kinetics of Small Radicals, edited by K. Liu and A. Wagner (World Scientific, Singapore, 1995), Part II, p. 795.
21. M. Brouard, H. M. Lambert, J. Short, and J. P. Simons, J. Phys. Chem. 99, 13571 (1995).
22. M. Brouard, H. M. Lambert, C. L. Russell, J. Short, and J. P. Simons, Faraday Discuss. 102, 179 (1995).
23. J. P. Simons, J. Chem. Soc., Faraday Trans. 93, 4095 (1997).
24. T. Suzuki and E. Hirota, J. Chem. Phys. 98, 2387 (1993).
25. R. Schott, J. Schlütter, M. Olzmann, and K. Kleinermanns, J. Chem. Phys. 102, 8371 (1995).
26. R. D. van Zee and J. C. Stephenson, J. Chem. Phys. 102, 6946 (1995).
27. S. P. Walch, J. Chem. Phys. 98, 3163 (1993).
28. H. Arai, S. Kato, and S. Koda, J. Phys. Chem. 98, 12 (1994).
29. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision E.1, Gaussian, Inc., Pittsburgh, Pennsylvania, 1995.
30. K. A. Peterson and T. H. Dunning, Jr., J. Phys. Chem. A 101, 6280 (1997).
31. K. Stark and H. Werner, J. Chem. Phys. 104, 6515 (1996).
32. W. Chen and H. B. Schlegel, J. Chem. Phys. 101, 5957 (1994).
33. R. Caballol, O. Castell, F. Illas, I. P. R. Moreira, and J. P. Malrieu, J. Phys. Chem. A 101, 7860 (1997).
34. Landolt-Börnstein, in Structure Data of Free Polyatomic Molecules, edited by K.-H. Hellwege and A. M. Hellwege (Springer-Verlag, Berlin, 1987), Vol. 15 Supplement to Vol. II/7, p. 198.
35. 3 (p. 595) to determine the heat capacity and entropy.
36. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure, Vol. 4, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
37. Landolt-Börnstein, in Structure Data of Free Polyatomic Molecules, edited by K. Kuchitsu (Springer-Verlag, Berlin, 1992), Vol. 21 Supplement to Vol. II/7 and II/15, p. 139.
38. L. A. Curtiss, L. D. Kock, and J. A. Pople, J. Chem. Phys. 95, 4040 (1991).
39. T. Shimanouchi, Tables of Molecular Vibrational Frequencies, Natl. Stand. Ref. Data Ser. (U.S., Natl. Bur. Stand.) (U.S. GPO, Washington, DC, 1972), Consolidated Vol. I.
40. J. N. Murrell, S. Carter, S. C. Farantos, P. Huxley, and A. J. C. Varandas, Molecular Potential Energy Surfaces (Wiley, New York, 1984).
41. M. González and R. Sayós, DIATOMFIT (unpublished program).
42. R. Sayós and M. González, SM3FIT (unpublished program).
43. M. Gilibert, A. Aguilar, M. González, F. Mota, and R. Sayós, J. Chem. Phys. 97, 5542 (1992).
44. M. González, J. Hijazo, J. J. Novoa, and R. Sayós, J. Chem. Phys. 105, 10999 (1996).
45. M. González, J. Hijazo, J. J. Novoa, and R. Sayós, J. Chem. Phys. 108, 3168 (1998).
46. R. Sayós, J. Hijazo, M. Gilibert, and M. González, Chem. Phys. Lett. 284, 101 (1998).
47. S. Bashkin and J. O. Stoner, Jr., Atomic Energy Levels and Grotrian Diagrams (North-Holland, Amsterdam, 1975), Vol. 1.
48. G. Herzberg, Molecular Spectra and Molecular Structure, Vol. 3, Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand Reinhold, New York, 1966).
49. R. N. Porter and L. M. Raff, in Dynamics of Molecular Collisions, edited by W. H. Miller (Plenum, New York, 1976), Part B, p. 1.
50. D. G. Thuhlar and J. T. Muckerman, in Atom-Molecule Collision Theory: A Guide for the Experimentalist, edited by R. B. Bernstein (Plenum, New York, 1979), p. 505.
51. H. R. Mayne, Int. Rev. Phys. Chem. 10, 107 (1991).
52. R. Sayós and M. González, TRIQCT (unpublished program).
53. M. A. Thelen, T. Gejo, J. A. Harrison, and J. R. Huber, J. Chem. Phys. 103, 7946 (1995).
54. D. J. Bogan and D. W. Setser, J. Chem. Phys. 64, 586 (1976).