Experimental and theoretical studies of the methylidyne CH(X2∏) radical reaction with ethane (C2H6): Overall rate constant and product channels

Journal of Physical Chemistry A

Volumn 107, Issue 28, 2003, Pages 5419-5426

  Galland, Nicolas ^a   Caralp, Françoise ^a   Hannachi, Yacine ^a   Bergeat, Astrid ^a   Loison, Jean Christophe ^a  

^a CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

LOW-PRESSURE FAST-FLOW REACTORS;

CHEMICAL REACTIONS; CHEMICAL REACTORS; COMPUTATIONAL METHODS; FLUORESCENCE; FREE RADICALS; HYDROGEN; ORGANIC COMPOUNDS; RESONANCE;

RATE CONSTANTS;

EID: 0041843830     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp027465r     Document Type: Article

References (52)

1. Sanders, W. A.; Lin, M. C. Chemical Kinetic of Small Organic Radicals; CRC Press: Boca Raton, FL, 1986; Vol. III.
2. Wayne, R. P. Chemistry of Atmospheres; Clarendon Press: Oxford, UK 1991
3. Yelle, R. V.; Herbert, F.; Sandel, B. R. Icarus 1993, 104, 38.
4. Krasnopolsky, V. A.; Cruikshank, D. P. J. Geophys. Res. E 1995, 100, 21271.
5. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 2001.
6. Chase, M. W. J. NIST-JANAF Themochemical Tables, 4h ed.; J. Phys. Chem. Ref. Data 1998, 9.
7. Tsang, W. Heats of Formation of Organic Free Radicals by Kinetic Methods in Energetics of Organic Free Radicals; Blackie Academic and Professional: London, 1996.
8. Kaiser, E. W.; Wallington, T. J. J. Phys. Chem. 1996, 100, 4111.
9. Knyasev, V. D.; Bencsura, A.; Stoliarov, S. I.; Lagle, I. R. J. Phys. Chem. 1996, 100, 11346.
10. Berkovitz, J.; Ellison, G. B.; Gutman, D. J. Phys. Chem. 1994, 98, 2744.
11. Canosa, A.; Sims, I. R.; Travers, D.; Smith, I. W. M.; Rowe, B. R. Astron. Astrophys. 1997, 323, 644.
12. Berman, M. R.; Lin, M. C. Chem. Phys. 1983, 82, 435.
13. Yamauchi, N.; Miyoshi, A.; Kosada, K.; Koshi, M.; Matsui, H. J. Phys. Chem. A 1999, 103, 2723.
14. Fleurat-Lessard, P.; Rayez, J.-C.; Bergeat, A.; Loison, J.-C. Chem. Phys. 2002, 279, 87.
15. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
16. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
19. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
20. Purvis, G. D., III.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
21. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
22. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
23. Fukui, K. J. Chem. Phys. 1977, 66, 2153.
24. Gonzalez, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
25. Lee, T. J.; Taylor, P. R. Int. J. Quantum. Chem. Symp. 1989, 23, 199.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochlerski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
27. Daugey, N.; Bergeat, A.; Schuck, A.; Caubet,. P.; Dorthe, G. Chem. Phys. 1997, 87, 222.
28. Bergeat, A.; Calvo, T.; Dorthe, G.; Loison, J.-C. J. Phys. Chem. A 1999, 103, 6360.
29. Bergeat, A.; Calvo, T.; Dorthe, G.; Loison, J.-C. Chem. Phys. Lett. 1999, 308. 7.
30. Born, M.; Ingemann, S.; Nibbering, N. M. J. Am. Chem. Soc. 1994, 116, 7210.
31. Tschuikow-Roux, E.; Paddison, S. Int. J. Chem. Kinet. 1987, 19, 15.
32. Hou, Z.; Bayes, K. D. J. Phys. Chem. 1993, 97, 1896.
33. Ruiz, E.; Salahub, D. R.; Vela, A. J. Phys. Chem. 1996, 100, 12265.
34. Herzberg, G. Molecular Spectra and Molecular Structures; D. Van Nostrand Company: New York, 1957; Vol. III.
35. Kuchitsu, K. Structure of Free Polyatomic Molecules - Basic Data; Springer: Berlin, 1998.
36. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structures; D. Van Nostrand Reinhold Co.: New York, 1979; Vol. IV.
37. Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221.
38. Gordon, M. S.; Truong, T. N.; Pople, J. A. Chem. Phys. Lett. 1986, 130, 245.
39. Keyser, L. F. J. Phys. Chem. 1984, 88, 4750.
40. Butler, J. E.; Fleming, J. W.; Goss, L. P.; Lin, M. C. Am. Chem. Soc. Symp. Ser. 1980, 134, 397.
41. Butler, J. E.; Fleming, J. W.; Goss, L. P.; Lin, M. C. Chem. Phys. 1981, 56, 355.
42. Ceursters, B.; Nguyen, H. M. T.; Peeters, J.; Nguyen, M. T. Chem. Phys. Lett. 2000, 329, 412.
43. Ceursters, B.; Nguyen, H. M. T.; Nguyen, M. T.; Peelers, J.; Vereecken, L. Phys. Chem. Chem. Phys. 2001, 3, 3070.
44. Holbrook, K. A.; Pilling, M. J.; Roberston, S. H. Unimolecular Reaction, 2nd ed.; John Wiley & Sons Ltd.: Chichester, U.K., 1996.
45. Knyasev, V. D.; Tsang, W. J. Phys. Chem. A 2000, 704, 10747.
46. Troe, J. J. Phys. Chem. 1977, 66, 4715.
47. Dean, A. J.; Hanson, R. K. Int. J. Chem. Kinet. 1992, 24, 517.
48. Blitz, M. A.; Johnson, D. G.; Pesa, M.; Pilling, M. J.; Robertson, S. H.; Seakins, P. W. J. Chem. Soc. 1997, 93, 1473.
49. Thiesemann, H.; Clifford, E. P.; Taatjes, C. A.; Klippenstein, S. J. J. Phys. Chem. A 2001, 105, 5393.
50. Loison, J.-C. in preparation.
51. Opansky, B. J.; Leone, S. R. J. Phys. Chem. 1996, 100, 19904.
52. Tsang, W.; Hampson, R. F. J. Phys. Chem. Ref. Data 1986, 15, 1087.