Ab initio and DFT theoretical studies and rate constants calculation on the reactions O (3P) atoms with HOX (X = Cl, Br)

Chemical Physics Letters

Volumn 411, Issue 1-3, 2005, Pages 225-232

  Wang, Li ^a   Liu, Jing Yao ^a   Li, Ze Sheng ^a   Sun, Chia Chung ^a  

^a JILIN UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CALCULATIONS; HALOGEN COMPOUNDS; HYDROGEN; INORGANIC ACIDS; PHASE TRANSITIONS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; TEMPERATURE DISTRIBUTION;

DENSITY FUNCTIONAL THEORY (DFT); HYPOHALOUS ACIDS; KINETIC MODELING; ROOM TEMPERATURE;

OXYGEN;

EID: 22544437897     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.05.071     Document Type: Article

References (35)

1. Scientific Assessment of Ozone Depletion, 1994; WMO Global Ozone Research Monitoring Project, Report 37, 1995.
2. Y.L. Yung, J.P. Pinto, R.T. Watson, and S.P. Sander J. Atmos. Sci. 37 1980 339
3. G. Poulet, M. Pirre, F. Maguin, R. Ramaroson, and G. LeBras Geophys. Res. Lett. 19 1992 2305
4. R.R. Garcia, and S.J. Solomon Geophys. Res. 99 1994 937
5. J.L. Cook, C.A. Ennis, T.J. Leck, and J.W. Birks J. Chem. Phys. 74 1981 545
6. R. Vogt, and R.N. Schindler Ber. Bunsenges. Phys. Chem. 97 1993 819
7. C.A. Enis, and J.W. Birks J. Phys. Chem. 89 1985 186
8. A. Kukui, J. Roggenbuck, and R.N. Schindler Ber. Bunsenges. Phys. Chem. 101 1997 281
9. C.A. Ennis, and J.W. Birks J. Phys. Chem. 92 1988 1119
10. R.N. Schindler, J. Dethlefs, and M. Schmidt Ber. Bunsenges. Phys. Chem. 100 1996 1242
11. R. Vogt, and R.N. Schindler Geophys. Res. Lett. 19 1992 1935
12. R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson Jr., J.A. Kerr, M.J. Rossi, and J. Troe J. Phys. Chem. Ref. Data 26 1997 521
13. A. Kukui, U. Kirchner, Th. Benter, and R.N. Schindler Ber. Bunsenges. Phys. Chem. 100 1996 455
14. P.S. Mooks, F.L. Nesbitt, M. Scanlon, and L.J. Stief J. Phys. Chem. 97 1993 11699
15. B.J. Lynch, P.L. Fast, M. Harris, and D.G. Truhlar J. Phys. Chem. 104 2000 4811
16. L.A. Curtiss, P.C. Redfern, K. Raghavachari, V. Rassolov, and J.A. Pople J. Chem. Phys. 110 1999 4703
17. D.G. Truhlar D. Heidrich The Reaction Path in Chemistry: Current Approaches and Perspectives 1995 Kluwer Dordrecht 229
18. D.G. Truhlar, B.C. Garrent, and S.J. Klippenstein J. Phys. Chem. 100 1996 12771
19. W.P. Hu, and D.G. Truhlar J. Am. Chem. Soc. 118 1996 860
20. D.G. Truhlar, and B.C. Garrett Acc. Chem. Res. 13 1980 440
21. D.G. Truhlar, A.D. Isaacson, and B.C. Garrett M. Baer The Theory of Chemical Reaction Dynamics 1985 CRC Press Boca Raton, FL 65
22. D.G. Truhlar, and B.C. Garrett Annu. Rev. Phys. Chem. 35 1984 159
23. M.J. Frisch Gaussian 98, Revision X 1998 Gaussian Inc. Pittsburgh, PA
24. Y.-Y. Chuang, J.C. Corchado, P.L. Fast, J. Villa, W.-P. Hu, Y.-P. liu, G.C. Lynch, C.F. Jackels, K.A. Nguyen, M.Z. Gu, I. Rossi, E.L. Coitino, S. Clayton, V.S. Melissas, B.J. Lynch, R. Steckler, B.C. Garrett, A.D. Isaacson, and D.G. Truhlar Polyrate Version 8.4.1 2000 University of Minnnesota Minneapolis
25. B.C. Garrett, D.G. Truhlar, R.S. Grev, and A.W. Magnuson J. Phys. Chem. 84 1980 1730
26. T.C. Allison, B. Ramachandran, J. Senekowitsch, D.G. Truhlar, and R.E. Wyatt J. Mol. Struct. (Theochem) 454 1998 307
27. V. Distelrath, and U. Boesl Faraday Disc. Chem. Soc. 115 2000 161
28. M.W. Chase Jr. NIST-JANAF themochemical tables fourth ed. J. Phys. Chem. Ref. Data Monograph vol. 9 1998 1 1951
29. Y. Koga, H. Taleo, S. Londo, M. Sugie, C. Matsumura, G.A. Mcrae, and E.A. Cohen J. Mol. Struct. 138 1989 467
30. T. Amano, A. Yoshinaga, and E. Hirota J. Mol. Spectrosc. 44 1972 594
31. M.-L. Junttila, W.J. Lafferty, and J.B. Burkholder J. Mol. Spectrosc. 164 1994 583
32. V. Distelrath, and U. Boesl Faraday Disc. Chem. Soc. 115 2000 161
33. I. Barnes, V. Bastian, K.H. Becker, R. Overath, and T. Zhu Int. J. Chem. Kinet. 21 1989 499
34. R.A. Durie, and D.A. Ramsay Can. J. Phys. 36 1958 35
35. W.B. DeMore, S.P. Sander, S.P. Golden, C.J. Howard, D.M. Golden, C.E. Kolb, R.F. Hampson, and M.J. Molina Chemical kinetics and photochemical data for use in stratospheric modeling 1997