Computational study of the reactions of methane with XO radicals (X = F, Cl, or Br): Implications in combustion chemistry

Journal of Physical Chemistry A

Volumn 105, Issue 17, 2001, Pages 4284-4289

  Louis, Florent ^a,b   Allison, Thomas C ^a   Gonzalez, Carlos A ^a   Sawerysyn, Jean Pierre ^b  

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

^b PhysicoChimie des Processus de Combustion et de l'Atmosphere   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTION REACTIONS;

COMBUSTION; RATE CONSTANTS; SUBSTITUTION REACTIONS; THERMAL EFFECTS;

METHANE;

EID: 0035799944     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0028498     Document Type: Article

References (32)

1. Clyne, M. A. A.; Watson, R. T. J. Client. Soc., Faraday Trans, l 1974, 70, 2250.
2. Baulch, D. L.; Duxbury, J.; Grant, S. J.; Montague, D. C. J. Phys. Cliem. Réf. Data, 1981, Supl. 1, 10.
3. Clyne, M. A. A.; Cruse, H. W. J. Chem. Soc. Faraday. Trans. 1970, 66, 2227.
4. Francisco, J. S.; Su, Y. Chem. Phys. Lett. 1993, 275, 417.
5. 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 are necessarily the best available for the purpose.
6. 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.; Foreslnan, 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.
7. Moller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
8. (a) Schlegel, H. B. J. Chem. Phys. 1986, 84, 4530.
9. (b) Schlegel, H. B. J. Phys. Chem. 1988, 92, 3075.
10. Sosa, C.; Schlegel, H. B. Int. J. Quantum Chem. 1986, 29, 1001.
11. Sosa, C.; Schlegel, H. B. Int. J. Quantum Chem. 1987, 30, 155.
12. Pople, J. A.; Head-Gordon, M.; Raahavachari, K. J. Chem. Phys. 1987, 87, 5968.
13. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
14. Descriptions of the Pople-style basis sets can be found in the following: Foresman, J. B.; Frisch, A. E. Exploring Chemistry with Electronic Structure Methods, 2nd Ed.; Gaussian, Inc.: Pittsburgh, PA, 1996.
15. Kendall, R. A.; Dunning, Jr. T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
16. Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning, T. H., Jr. J. Chem. Phys. 1999, 110, 7667.
17. (a) Johnston, H. S. Gas-Phase Reaction Rate Theory; The Roland Press Company: New York, 1966.
18. (b) Laidler, K. J. Theories of Chemical Reaction Rates; McGraw-Hill: New York, 1969.
19. Weston, R. E.; Schwanz, H. A. Chemical Kinetics; Prentice Hall: New York, 1972.
20. Rapp, D. Statistical Mechanics; Holt, Reinhard, and Winston: New York, 1972.
21. (e) Nikitin, E. E. Theory of Elementary Atomic and Molecular Processes in Cases; Claredon Press: Oxford, 1974.
22. (f) Smith, I. W. M. Kinetics and Dynamics of Elementary Gas Reactions; Butterworth: London, 1980.
23. (g) Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kinetics and Dynamics; Prentice Hall: New Jersey, 1989.
24. NIST-JANAF, Thermochemical Tables, Fourth Edition, J. Phys. Chem. Réf. Data, 1998, Monograph N°9, Malcolm W. Chase Jr.
25. Ayala, P. Y.; Schlegel, H. B. J. Chem. Phys. 1998, 108, 2314.
26. Louis, F.; Gonzalez, C. A.; Huie, R. E.; Kurylo, M. J. J. Phys. Chem. A, 2000, 104, 2931.
27. Wigner, E. P. Z Phys. Chem. 1932, B19, 203.
28. Bell, R. P. The Tunnel Effect in Chemistry; Chapman and Hall: New York, 1980.
29. Rate constants calculated with the Turbo-Rate module in the beta version of the TURBO-OPT geometry optimization package, developed by C. Gonzalez and T. Allison, National Institute of Standards and Technology, Gaithersburg, MD.
30. The same trends were observed in the case of the Arrhenius plots predicted by B3LYP and PMP4(SDTQ) methods.
31. Bouhria, M. Thesis of the University of Orléans, France, 1994.
32. NIST Standard Reference Database 17-2Q98, National Institute of Standards and Technology, Gaithersburg, MD, 20S99.