An ab initio study of the kinetics of the reactions of halomethanes with the hydroxyl radical. 2. A comparison between theoretical and experimental values of the kinetic parameters for 12 partially halogenated methanes

Journal of Physical Chemistry A

Volumn 104, Issue 38, 2000, Pages 8773-8778

  Louis, Florent ^a   Gonzalez, Carlos A ^a   Huie, Robert E ^a   Kurylo, Michael J ^a  

^a NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METHANE; MOLECULAR VIBRATIONS; OPTIMIZATION; PHASE TRANSITIONS; REACTION KINETICS;

CANONICAL TRANSITION STATE THEORY; WIGNER TUNNELING CORRECTION THEORY;

HALOGEN COMPOUNDS;

EID: 0034726887     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp001225z     Document Type: Article

References (42)

1. Louis, F.; Gonzalez, C. A.; Huie, R. E.; Kurylo, M. J. J. Phys. Chem.A 2000, 104, 2931.
2. DeMore, W. B.; Sander, S. P.; Golden, D. M.; Hampson, R. F.; Kurylo, M. J.; Howard, C. J.; Ravishankara, A. R.; Kolb, C. E.; Molina, M. J. JPL Publication 97-4 1997, Evaluation 12.
3. Bottoni, A.; Poggi, G.; Emmi, S. S. J. Mol. Struct.: THEOCHEM 1993, 279, 299.
4. Fu, Y.; Lewis-Bevan, W.; Tyrell, J. J. Phys. Chem. 1995, 99, 630.
5. Schwanz, M.; Marshall, P.; Berry, R. J.; Ehlers, C. J.; Petersson, G. A. J. Phys. Chem. A 1998, 702, 10074.
6. Korchowiec, J.; Kawahara, S.; Matsumura, K.; Uchimaru, T.; Sugie, M. J. Phys. Chem. A 1999, 103, 3548.
7. The identification of commercial equipment or materials does not imply recognition or endorsement by the National Institute of Standards and Technology, nor does it imply that the material or equipment identified is necessarily the best available for the purpose.
8. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Fores'man, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; M. Challacombe; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; HeadGordon, M.; Gonzalez, C.; Pople, J. A. GAUSSIAN 94, Revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
9. (a) Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530.
10. (b) Schlegel, H. B. J. Phys. Chem. 1988, 92, 3075
11. Sosa, C.; Schlegel, H. B. Int. J. Quantum Chem. 1986, 29, 1001.
12. Sosa, C.; Schlegel, H. B. Int. J. Quantum Chem. 1987, 30, 155.
13. (a) Johnston, H. S. Gas-Phase Reaction Rate Theory; The Roland Press Co.: New York, 1966.
14. (b) Laidler, K. J. Theories of Chemical Reaction Rates; McGraw-Hill: New York, 1969.
15. Weston, R. E.; Schwanz, H. A. Chemical Kinetics; Prentice Hall: New York, 1972.
16. Rapp, D. Statistical Mechanics; Holt, Reinhard, and Winston: New York, 1972.
17. (e) Nikitin, E. E. Tlieory of Elementary Atomic and Molecular Processes in Gases; Claredon Press: Oxford, UK, 1974.
18. (0 Smith, I. W. M. Kinetics and Dynamics of Elementary Gas Reactions; Butterworths: London, 1980.
19. (g) Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice Hall: New Jersey, 1989.
20. Chase, M. W. J. Phys. Chem. Ref. Data 1998, Monograph 9.
21. Rate constants calculated with the Turbo-Rate module in the beta version of the TURBO-OPT geometry optimization package, developed by C. Gonzalez, National Institute of Standards and Technology, Gaithersburg, MD.
22. Ayala, P. Y.; Schlegel H. B. J. Chem. Phys. 1998, 108, 2314.
23. Orkin, V. L.; Khamaganov, V. G.; Guschin, A. G.; Huie, R. E.; Kurylo, M. J. J. Phys. Chem. 1997, 101, 174.
24. Tsang, W. In Heats of formation of organic free radicals by kinetic methods; Tsanc, W., Ed.; Blackie Academic & Professional: London, 1996; p 22.
25. (a) Rodriquez, C. F.; Sirois, S.; Hopkinson, A. C. J. Org. Chem. 1992,57,4869.
26. (b) Organofluorine Chemistry: Principles and Commercial Applications; Banks, R. E., Smart, B. E., Tatlow, J. C., Eds., Plenum Press: New York, 1994.
27. (a) Truhlar, D. G.; Isaacson, A. D.; Garret, B. C. In Theory of Chemical Reaction Dynamics; Baer, M., Ed., CRC Press: Boca Raton, FL, 1985; p 65.
28. (b) Truhlar, D. G. J. Chem. Phys. 1970, 53, 2041.
29. Garret, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1052.
30. Garret, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 1079.
31. (e) Garret, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1979, 707,4534.
32. (f) Garret, B. C.; Truhlar, D. G. J. Am. Chem. Soc. 1980, 2, 2559.
33. (g) Kreevoy, M. M.; Truhlar, D. G. In Investigation of Rates and Mechanisms of Reactions; Bemasconi, C. F., Ed.; John Wiley & Sons: New York, 1986; Part l, p 13.
34. (a) Garret, B. C.; Truhlar, D. G. J. Phys. Chem. 1979, 83, 2921.
35. (b) Garret, B. C.; Truhlar, D. G. J. Chem. Phys. 1984, 81, 309.
36. Skodke, R. T.; Garret, B. C.; Truhlar, D. G. J. Phys. Chem. 1981, 85, 3019.
37. Skodje, R. T.; Garret, B. C.; Truhlar, D. G. J. Chem. Phys. 1982, 77,5955.
38. (e) Garret, B. C.; Truhlar, D. G.; Grev, R. S. Magnuson, A. W. J. Chem. Phys. 1980, 84, 1730.
39. (0 Garret, B. C.; Truhlar, D. G.; Grev, R. S.; Magnuson, A. W. J. Chem. Phys. 1983, 87, 4554.
40. (a) Miller, W. H.; Shi, S.-h. J. Chem. Phys. 1981, 75, 2258.
41. (b) Miller, W. H.; Smith, F. T. Phys. Rev. 1978, A 17, 939.
42. Rayez, M.-T.; Rayez, J.-C.; Sawerysyn, J.-P. J. Phys. Chem. 1994, 98, 11342.