Direct observation of roaming radicals in the thermal decomposition of acetaldehyde

Journal of Physical Chemistry A

Volumn 114, Issue 2, 2010, Pages 755-764

  Sivaramakrishnan, R ^a   Michael, J V ^a   Klippenstein, S J ^a  

^a ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; ARRHENIUS EXPRESSIONS; ATOM DETECTION; ATOM SOURCES; ATOMIC RESONANCES; DECOMPOSITION RATE; DIRECT MEASURES; DIRECT OBSERVATION; EXPERIMENTAL DATA; EXPERIMENTAL OBSERVATION; MOLECULAR CHANNELS; RADICAL MECHANISM; RATE COEFFICIENTS; REFLECTED SHOCKS; THERMAL DECOMPOSITIONS; THERMAL DISSOCIATION; TRANSITION STATE; TRANSITION STATE THEORIES;

ABSORPTION SPECTROSCOPY; ALDEHYDES; ATOMS; DISSOCIATION; LIGHT; LIGHT SOURCES; PYROLYSIS; RATE CONSTANTS;

EXPERIMENTS;

EID: 75249095388     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906918z     Document Type: Article

References (49)

1. Benson, S. W. The Foundations of Chemical Kinetics; McGraw-Hill: New York, 1960.
2. Gilmore, W.; Morris, M.; Johnson, D. R.; Lovas, F. J.; Zuckerman, B.; Turner, B. E.; Palmer, P. Astrophys. J. 1976, 204, 43.
3. Zhang, Y.; Yang, Y.; Boehman, A. L. Combust. Flame 2009, 156, 1202.
4. Gupte, K. S.; Kiefer, J. H.; Tranter, R. S.; Klippenstein, S. J.; Harding, L. B. Proc. Combust. Inst. 2007, 31, 167.
5. Yasunaga, K.; Kubo, S.; Hoshikawa, H.; Kamesawa, T.; Hidaka, Y. Int. J. Chem. Kinet. 2008, 40, 73.
6. Bentz, T.; Striebel, F.; Olzmann, M. J. Phys. Chem. A 2008, 112, 6120.
7. Michael, J. V.; Lifshitz, A. In Handbook of Shock Waves, Vol. 3; Ben-Dor, G., Igra, O., Elperin, T., Lifshitz, A., Eds.; Academic Press: New York, 2001; pp 77-105.
8. Kumaran, S. S.; Carroll, J. J.; Michael, J. V. Proc. Combust. Inst. 1998, 27, 125.
9. Yadav, J. S.; Goddard, J. D. J. Chem. Phys. 1986, 84, 2682.
10. Martell, J. M.; Yu, H.; Goddard, J. D. Mol. Phys. 1997, 92, 497.
11. Smith, B. J.; Nguyen, M. T.; Bouma, W. J.; Radom, L. J. Am. Chem. Soc. 1991, 113, 6452.
12. Joshi, A.; You, X.; Barckholtz, T. A.; Wang, H. J. Phys. Chem. A 2005, 109, 8016.
13. Nguyen, T. L.; Vereecken, L.; Hou, X. J.; Nguyen, M. T.; Peeters, J. J. Phys. Chem. A 2005, 109, 7489.
14. Shepler, B. S.; Braams, B. J.; Bowman, J. M. J. Phys. Chem. A 2007, 111, 8282.
15. Harding, L. B.; Klippenstein, S. J.; Jasper, A. W. Phys. Chem. Chem. Phys. 2007, 9, 4055.
16. Harding, L. B.; Georgievskii, Y.; Klippenstein, S. J. J. Phys. Chem. A, the following paper in this issue, DOI: 10.1021/jp906919w.
17. Townsend, D.; Lahankar, S. A.; Lee, S. K.; Chambreau, S. D.; Suits, A. G.; Zhang, X.; Rheinecker, J. L.; Harding, L. B.; Bowman, J. M. Science 2004, 306, 1158.
18. Houston, P. L.; Kable, S. H. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 16079.
19. Heazlewood, B. R.; Jordan, M. J. T.; Kable, S. H.; Selby, T. M.; Osborn, D. L.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 12719.
20. Shepler, B. S.; Braams, B. J.; Bowman, J. M. J. Phys. Chem. A 2008, 112, 9344.
21. Michael, J. V. Pros. Energy Combust. Sci. 1992, 18, 327.
22. Michael, J. V. In Advances in Chemical Kinetics and Dynamics Barker, J. R., Ed.; JAI: Greenwich, 1992; Vol. I, pp 47-112 (for original references).
23. Michael, J. V.; Sutherland, J. W. Int. J. Chem. Kinet. 1986, 18, 409.
24. Michael, J. V. J. Chem. Phys. 1989, 90, 189.
25. Michael, J. V.; Fisher, J. R. In 17th International Symposium on Shock Waves and Shock Tubes; Kim, Y. W., Ed.; AIP Conference Proceedings 208; American Institute of Physics: New York, 1990; pp 210-215.
26. Lim, K. P.; Michael, J. V. Proc. Combust. Inst. 1994, 25, 713, and references therin.
27. Kumaran, S. S.; Su, M.-C.; Lim, K. P.; Michael, J. V. Proc. Combust. Inst. 1996, 26, 605.
28. Werner, H.-J. Mol. Phys. 1996, 89, 645.
29. Celani, P.; Werner, H.-J. J. Chem. Phys. 2000, 112, 5546.
30. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
31. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
32. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
33. Martin, J. M. L.; Uzan, O. Chem. Phys. Lett. 1998, 282, 16.
34. Lee, T. J.; Taylor, P. R. Int. J. Quantum Chem. 1989, 23, 199.
35. Werner, H.-J.; Knowles, P. J. MOLPRO, a package of ab initio programs (contributions from: Almlof, J.; Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; Lloyd, A. W.; Meyer, W.; Nicklass, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schutz, M.; Stoll, H.; Thorsteinsson, T. The majority of calculations reported here were done with Version 2006.1.
36. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. J. Phys. Chem. 1996, 100, 12771.
37. Miller, J. A.; Klippenstein, S. J. J. Phys. Chem. A 2000, 104, 2061.
38. Krasnoperov, L. N.; Chesnokov, E. N.; Stark, H.; Ravishankara, A. R. J. Phys. Chem. A 2004, 108, 11526.
39. Srinivasan, N. K.; Su, M.-C.; Sutherland, J. W.; Michael, J. V. J. Phys. Chem. A 2005, 109, 7902.
40. Su, M.-C.; Michael, J. V. Proc. Combust. Inst. 2002, 29, 1219.
41. Michael, J. V.; Su, M.-C.; Sutherland, J. W.; Harding, L. B.; Wagner, A. F. Proc. Combust. Inst. 2005, 30, 965.
42. Sugawara, K.; Okazaki, K.; Sato, S. Bull. Chem. Soc. Jpn. 1981, 54, 2872.
43. Lutz, A. E.; Kee, R. J.; Miller, J. A. SAND87-8248 Revised, Sandia National Laboratory, November 1997.
44. Senosiain, J. P.; Klippenstein, S. J.; Miller, J. A. J. Phys. Chem. A 2006, 110, 5772.
45. Kumaran, S. S.; Su, M.-C.; Lim, K. P.; Michael, J. V. Proc. Combust. Inst. 1996, 26, 605.
46. Whytock, D. A.; Michael, J. V.; Payne, W. A.; Stief, L. J. J. Chem. Phys. 1976, 65, 4871.
47. Michael, J. V.; Lee, J. H. Chem. Phys. Lett. 1977, 51, 303.
48. Ohmori, K.; Miyoshi, A.; Matsui, H.; Washida, N. J. Phys. Chem. 1990, 94, 3253.
49. Aders, W.-K.; Wagner, H. Gg. Ber. Bunsen-Ges. Phys. Chem. 1973, 77, 332.