Theoretical studies of the O(3P) + methane reaction

Journal of Physical Chemistry A

Volumn 107, Issue 49, 2003, Pages 10497-10506

  Troya, Diego ^a   Pascual, Ronald Z ^b   Schatz, George C ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b UNIVERSITY OF SOUTHERN MINDANAO   (Philippines)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; HYDROGEN; METHANE; NUMERICAL METHODS; OXYGEN;

DIRECT DYNAMICS ELECTRONIC STRUCTURE CALCULATIONS; QUASICLASSICAL TRAJECTORY METHOD;

REACTION KINETICS;

EID: 0347516344     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034027r     Document Type: Article

References (55)

1. Champion, K. S. W.; Cole, A. E.; Kantor, A. J. In Handbook of Geophysics and the Space Environment; Jursa, A. S., Ed.; Air Force Geophysics Laboratory, Air Force Systems Command, United States Air Force, 1985.
2. Banks, B. A.; Groth, K. K. d.; Rutledge, S. L.; DiFilippo, F. J. Prediction of In-Space Durability of Protected Polymers Based on Ground Laboratory Thermal Energy Atomic Oxygen; NASA: Washington, DC, 1996.
3. Murad, E. J. Spacecr. Rockets 1996, 33, 131.
4. Garton, D. J.; Minton, T. K.; Troya, D.; Pascual, R. Z.; Schatz, G. C. J. Phys. Chem. A 2003, 107, 4583.
5. Minton, T. K.; Garton, D. J. Dynamics of Atomic-Oxygen-Induced Polymer Degradation in Low Earth Orbit. In Advanced Series in Physical Chemistry: Chemical Dynamics in Extreme Environments; Dressler, R. A., Ed.; World Scientific: Singapore, 2001; p 420.
6. Warnatz, J. Combustion Chemistry; Springer-Verlag: Berlin, 1984.
7. Sutherland, J. W.; Michael, J. V.; Klemm, R. B. J. Phys. Chem. 1986, 90, 5941.
8. Cohen, N.; Westberg, K. R. J. Phys. Chem. Ref. Data 1991, 20, 1211.
9. Baulch, D. L.; Cobos, C. J.; Cox, R. A.; Esser, C.; Frank, P.; Just, T. H.; Kerr, J. A.; Pilling, M. J.; Troe, J.; Walker, R. W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 445.
10. Suzuki, T.; Hirota, E. J. Chem. Phys. 1993, 98, 2387.
11. Sweeney, G. M.; Watson, A.; McKendrick, K. G. J. Chem. Phys. 1997, 106, 9172.
12. Ausfelder, F.; McKendrick, K. G. Prog. Reac. Kinet. Mech. 2000, 25, 299.
13. Jursic, B. S. Int. J. Quantum Chem. 1997, 65, 75.
14. Corchado, J. C.; Espinosa-Garcia, J.; Roberto-Neto, O.; Chuang, Y.-Y.; Truhlar, D. G. J. Phys. Chem. A 1998, 102, 4899.
15. Gonzalez, M.; Hernando, J.; Millan, J.; Sayos, R. J. Chem. Phys. 1999, 110, 7326.
16. Roberto-Neto, O.; Machado, F. B. C.; Truhlar, D. G. J. Chem. Phys. 1999, 111, 10046.
17. Espinosa-Garcia, J.; Garcia-Bernaldez, J. C. Phys. Chem. Chem. Phys. 2000, 2, 2345.
18. Jordan, M. J. T.; Gilbert, R. G. J. Chem. Phys. 1995, 102, 5669.
19. Sayos, R.; Hernando, J.; Puyuelo, M. P.; Enriquez, P. A.; Gonzalez, M. Chem. Phys. Lett. 2001, 341, 608.
20. Palma, J.; Clary, D. C. Phys. Chem. Chem. Phys. 2000, 2, 4105.
21. Wang, M.-L.; Li, Y.-L.; Zhang, J. Z. J. Phys. Chem. A 2001, 105, 2530.
22. Yu, H.-G.; Nyman, G. J. Chem. Phys. 2000, 112, 238.
23. Palma, J.; Clary, D. C. J. Chem. Phys. 2001, 115, 2188.
24. Huarte-Larrañaga, F.; Manthe, U. J. Chem. Phys. 2002, 117, 4635.
25. Stewart, J. J. P. J. Comput. Chem. 1989, 10, 209.
26. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. J.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A. J. Comput. Chem. 1993, 20, 1347.
27. Ahlswede, B.; Jug, K. J. Comput. Chem. 1999, 20, 563.
28. Jug, K.; Geudtner, G.; Homann, T. J. Comput. Chem. 2000, 21, 974.
29. Bredow, T.; Geudtner, G.; Jug, K. J. Comput. Chem. 2001, 22, 89.
30. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
31. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
32. Rogers, S.; Wang, D.; Kupperman, A.; Walch, S. J. Phys. Chem. A 2000, 104, 2308.
33. Garton, D. J.; Minton, T. K.; Maiti, B.; Troya, D.; Schatz, G. C. J. Chem. Phys. 2003, 118, 1585.
34. Curtiss, L. A.; Kock, L. D.; Pople, J. A. J. Chem. Phys. 1991, 95, 4040.
35. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
36. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
37. Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, C. D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P. E.; Dombroski, J.P.; Dachsel, H.; Zhang, W. M.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Voorhis, T. V.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A. Q-Chem, version 2.0; Q-Chem, Inc.: Export, PA, 2000.
38. 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. Chemical Kinetics and Photochemical Data for Use in Stratospheric Modeling; Evaluation No. 11, JPL Publication 94-26; NASA Panel for Data Evaluation, Jet Propulsion Laboratory; California Institute of Technology: Pasadena, CA, 1994.
39. Gonzalez-Lafont, A.; Truong, T. N.; Truhlar, D. G. J. Phys. Chem. 1991, 95, 4618.
40. Li, G.; Bosio, S. B. M.; Hase, W. L. J. Mol. Struct. 2000, 556, 43.
41. Taketsugu, T.; Gordon, M. S. J. Phys. Chem. 1995, 99, 14597.
42. Troya, D.; Gonzalez, M.; Schatz, G. C. J. Chem. Phys. 2001, 114, 8397.
43. Troya, D.; Lakin, M. J.; Schatz, G. C.; Harding, L. B.; Gonzalez, M. J. Phys. Chem. B 2002, 106, 8148.
44. Zhang, J.; Garton, D. J.; Minton, T. K. J. Chem. Phys. 2002, 117, 6239.
45. McFarlane, J.; Polanyi, J. C.; Shapter, J. G. J. Photochem. Photobiol., A 1991, 58, 139.
46. Schatz, G. C.; Amaee, B.; Connor, J. N. L. J. Chem. Phys. 1990, 92, 4893.
47. Troya, D.; Millan, J.; Baños, I.; Gonzalez, M. J. Chem. Phys. 2002, 117, 5730.
48. Andresen, P.; Luntz, A. C. J. Chem. Phys. 1980, 72, 5842.
49. Strazisar, B. R.; Lin, C.; Davis, H. F. Science 2000, 290, 958.
50. Lakin, M. J.; Troya, D.; Lendvay, G.; Gonzalez, M.; Schatz, G. C. J. Chem. Phys. 2001, 115, 5160.
51. Troya, D.; Gonzalez, M.; Wu, G.; Schatz, G. C. J. Phys. Chem. A 2001, 105, 2285.
52. Levine, R. D.; Bernstein, L. B. Molecular Reaction Dynamics and Chemical Reactivity; Oxford University Press: New York, 1987.
53. Liu, X.; Gross, R. L.; Hall, G. E.; Muckerman, J. T.; Suits, A. G. J. Chem. Phys. 2001, 117, 7947.
54. Liu, X.; Gross, R. L.; Suits, A. G. J. Chem. Phys. 2002, 116, 5341.
55. Pascual, R. Z.; Schatz, G. C.; Lendvay, G.; Troya, D. J. Phys. Chem. A 2002, 106, 4125.