Molecular orbital study of mechanisms of the reactions of alkyl bromides with O(3P) atoms

Journal of Chemical Physics

Volumn 118, Issue 15, 2003, Pages 6964-6973

  Stevens, Jonathan E ^a   Kaufman, Marina S ^a   Morokuma, Keiji ^b  

^a University of Detroit Mercy   (United States)

^b EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE; NUMERICAL ANALYSIS; OPTIMIZATION; POTENTIAL ENERGY; PROBABILITY;

ALKYL BROMIDES; MOLECULAR ORBITAL; POTENTIAL ENERGY SURFACE;

BROMINE COMPOUNDS;

EID: 0037541114     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1560135     Document Type: Article

References (34)

1. M. J. Molina and F. S. Rowland, Nature (London) 249, 810 (1974).
2. S. Solomon, R. R. Garcia, and A. R. Ravishankara, J. Geophys. Res. 99, 20491 (1994).
3. Y. Bedjanian, G. Le Bras, and G. Poulet, Chem. Phys. Lett. 266, 233 (1997).
4. R. L. Malden III, A. Warner, and A. R. Ravishankara, J. Phys. Chem. 97, 7585 (1993).
5. T. P. Marcy, J. P. Reid, C. X. W. Qian, and S. R. Leone, J. Chem. Phys. 114, 2251 (2001).
6. R. A. Loomis, J. J. Klaasen, J. Linder, P. G. Christopher, and S. R. Leone, J. Chem. Phys. 106, 3934 (1996).
7. J. J. Klaasen, J. Lindner, and S. R. Leone, J. Chem. Phys. 104, 7403 (1996).
8. J. J. Wang, D. J. Smith, and R. Grice, J. Phys. Chem. 100, 13603 (1996).
9. J. J. Wang, D. J. Smith, and R. Grice, J. Phys. Chem. 100, 6620 (1996).
10. R. W. P. White, D. J. Smith, and R. Grice, Chem. Phys. Lett. 193, 269 (1992).
11. M. K. Gilles, A. A. Turnipseed, R. K. Talukdar, Y. Rudich, P. W. Villata, L. G. Huey, J. B. Burkholder, and A. R. Ravishankara, J. Phys. Chem. 100, 14005 (1996).
12. J. T. Herron and R. E. Huie, J. Phys. Chem. 73, 1326 (1969).
13. A. A. Westenberg and N. deHaas, J. Chem. Phys. 62, 4477 (1975).
14. M. P. McGrath and F. S. Rowland, J. Phys. Chem. 100, 4815 (1996).
15. N. L. Ma, Y.-S. Cheung, C. Y. Ng, and W.-K. Li, Mol. Phys. 91, 495 (1997).
16. A. Misra, R. J. Berry, and P. Marshall, J. Phys. Chem. 101, 7420 (1997).
17. J. E. Stevens, Q. Cui, and K. Morokuma, J. Phys. Chem. 108, 1544 (1998).
18. D. J. Smith (private communication).
19. M. P. McGrath and F. S. Rowland, J. Phys. Chem. 98, 4773 (1994).
20. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Revision A.1, Gaussian, Inc., Pittsburgh, PA, 1998.
21. A. D. Becke, J. Chem. Phys. 98, 5648 (1993)
22. 96, 2155 (1992).
23. M. Dolg, Ph.D. dissertation, University of Stuttgart, 1990.
24. A. Bergner, M. Dolg, W. Kuchle, H. Stoll, and H. Preuß Mol. Phys. 80, 1431 (1983).
25. Q. Cui and K. Morokuma, Chem. Phys. Lett. 263, 54 (1996).
26. A. M. Mebel, K. Morokuma, and M. C. Lin, J. Chem. Phys. 103, 7414 (1995).
27. M. N. Glukhovtsev, A. Pross, M. P. McGrath, and L. Radom, J. Chem. Phys. 103, 1878 (1995).
28. M. K. Gilles, M. L. Polak, and W. C. Lineberger, J. Chem. Phys. 96, 8012 (1992).
29. C. E. Moore, Atomic Energy Levels (National Bureau of Standards, Washington, D.C., 1971). NSRDS-NBS 35, Vols. II and III.
30. The experimental OBr bond dissociation energy is taken from Ref. 13 which cites (a) L. V. Gurvich, I. V. Veyts, and C. B. Alcock, Thermodynamic Properties of Individual Substances, 4th ed. (Hemisphere, New York, 1989), Vol. 1.
31. Part One. Enthalpies of formation are taken from (b) W. B. DeMore, C. J. Howard, D. M. Golden, C. E. Kolb, R. F. Hampson, J. J. Kurylo, and M. J. Molina, "Chemical kinetics and photochemical data for use in stratospheric modeling," Evaluation Number 12, NASA JPL Publication 1997, No. 97-4.
32. 0 for HOBr is staken from (c) B. Ruscic and J. Berkowitz, J. Chem. Phys. 101, 7795 (1994).
33. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
34. S. Koseki, M. S. Gordon, M. W. Schmidt, and N. Matsunaga, J. Phys. Chem. 99, 12764 (1995).