Theoretical study of the alkoxy radicals derived from isoprene: Pressure- and temperature-dependent decomposition rates

Journal of Physical Chemistry A

Volumn 107, Issue 33, 2003, Pages 6408-6414

  Park, Jiho ^a   Stephens, Joseph C ^a   Zhang, Renyi ^a   North, Simon W ^a  

^a TEXAS A AND M UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HIGH PRESSURE EFFECTS; ISOMERS; OXIDATION; PYROLYSIS;

DECOMPOSITION RATES;

ORGANIC COMPOUNDS;

EID: 0042378724     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0303321     Document Type: Article

References (50)

1. Rasmussen, R. A.; Khalil, M. A. J. Geophys. Res. 1988, 93, 1417.
2. Trainer, M.; Williams, E. J.; Parrish, D. D.; Buhr, M. P.; Allwine, E. J.; Westberg, H. H.; Fehsenfeld, F. C.; Liu, S. C. Nature 1987, 329, 705.
3. Lloyd, A. C.; Atkinson, R.; Lurmann, F. W.; Nitta, B. Atmos. Environ. 1983, 17, 1931.
4. Killus, J. P.; Whitten, G. Z. Environ. Sci. Technol. 1984, 18, 142.
5. Arnts, R. R.; Gay, B. W., Jr. Photochemistry of Some Naturally Emitted Hydrocarbons; EPA-600/3-79-081; U.S. Environmental Protection Agency: Washington, DC, 1979.
6. Atkinson, R.; Aschmann, S. M.; Tuazon, E. C.; Arey, J.; Zielinska, B. Int. J. Chem. Kinet. 1989, 21, 593.
7. Gu, C. I.; Rynard, C. M.; Hendry, D. G.; Mill, T. Environ. Sci. Technol. 1985, 19, 151.
8. Tuazon, E. C.; Atkinson, R. Int. J. Chem. Kinet. 1990, 22, 1221.
9. Paulson, S. E.; Flagan, R. C.; Seinfeld, J. H. Int. J. Chem. Kinet. 1992, 24, 79.
10. Grosjean, D.; Williams, E. L., II; Grosjean, E. Environ. Sci. Technol. 1993, 27, 830.
11. Kwok, E. S.; Atkinson, R.; Arey, J. Environ. Sci. Technol. 1995, 29, 2467.
12. Paulson, S. E.; Seinfeld, J. H. J. Geophys. Res. 1992, 97, 20703.
13. Sprengnether, M.; Demerjian, K. L.; Donahue, N. M.; Anderson, J. G. J. Geophys. Res. 2002, 107, 4269.
14. Dibble, T. S. J. Phys. Chem. A 1999, 103, 8559.
15. Lei, W.; Zhang, R. J. Phys. Chem. A 2001, 105, 3808.
16. Somnitz, H.; Zellner, R. Phys. Chem. Chem. Phys. 2000, 2, 1907.
17. Zhang, D.; Zhang, R.; Park, J.; North, S. W. J. Am. Chem. Soc. 2002, 124, 9600.
18. Wallington, T. J.; Hurley, M. D.; Fracheboud, J. M.; Orlando, J. J.; Tyndall, G. S.; Sehested, J.; Mogelberg, T. E.; Nielsen, O. J. J. Phys. Chem. 1996, 100, 18116.
19. Reitz, J. E.; McGivern, W. S.; Church, M. C.; Wilson, M. D.; North, S. W. Int. J. Chem. Kinet. 2002, 34, 255.
20. 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.; Ochterski, 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 D.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
21. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
22. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
23. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
24. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
25. Applying the basis set correction of -2.44 kcal/mol, which reflects the difference between the cc-pVDZ and cc-pVQZ values, yields an effective CCSD(T)/cc-pVQZ value of 6.78 kcal/mol for pathway 1b.
26. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions, 2nd ed.; John Wiley & Sons: New York, 1996. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
27. Holbrook, K. A.; Pilling, M. J.; Robertson, S. H. Unimolecular Reactions, 2nd ed.; John Wiley & Sons: New York, 1996. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
28. Beyer, T.; Swinehart, D. R. ACM Commun. 1973, 16, 379
29. Olzmann, M.; Kraka, E.; Cremer, D.; Gutbrod, R.; Andersson, S. J. Phys. Chem. A 1997, 101, 9421.
30. Troe, J. J. Phys. Chem. 1979, 83, 114.
31. Barker, J. R.; Golden, R. E. J. Phys. Chem. 1984, 55, 1012.
32. Shi, J.; Barker, J. R. J. Chem. Phys. 1988, 88, 6219.
33. Oref I.; Tardy D.C. Chem. Rev. 1990, 90, 1407
34. Barker, J. R. Multiwell-1.3.1 software, 2003. Barker, J. R. Int. J. Chem. Kinet. 2001, 33, 232.
35. Barker, J. R. Multiwell-1.3.1 software, 2003. Barker, J. R. Int. J. Chem. Kinet. 2001, 33, 232.
36. Gilbert, R G.; Smith S. C. Theory of Unimolecular and Recombination Reactions; Blackwell: Oxford, 1990.
37. Troe, J. J. Chem. Phys. 1977, 66, 4745.
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. JPL Publication 92; NASA Jet Propulsion Laboratory: Pasadena, CA, 1992.
39. Dibble, T. S. J. Phys. Chem. A. 2002, 106, 6643.
40. Lei, W.; Zhang, R.; McGivern, W. S.; Derecskei-Kovas, A.; North, S. W. J. Phys. Chem. A 2001, 105, 471.
41. McGivern, W. S.; Suh, I.; Clinkenbeard, A. D.; Zhang, R.; North, S. W. J. Phys. Chem. A 2000, 104, 6609.
42. Atkinson, R. Int. J. Chem. Kinet. 1997, 29, 99.
43. Zhao, J.; Zhang R.; North, S. W. Chem. Phys. Lett. 2003, 369, 204.
44. Orlando, J. J.; Tyndall, G. S.; Bilde, M.; Ferronato, C.; Wallington, T. J.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 1998, 702, 8116.
45. Schneider, W. F.; Wallington, T. J.; Barker, J. R.; Stahlberg, E. A. Ber. Bunsen-Ges. Phys. Chem. 1998, 102, 1850.
46. Vereecken, L.; Huyberechts, G.; Peeters, J. J. Chem. Phys. 1997, 106, 6564.
47. Vereecken, L.; Peeters, J. J. Phys. Chem. A 1999, 103, 1768.
48. Vereecken, L.; Peeters, J.; Orlando, J. J.; Tyndall, G. S.; Ferronato, C. J. Phys. Chem. A 1999, 103, 4693.
49. Atkinson, R. J. Phys. Chem. Ref. Data 1997, 26, 215.
50. Miyoshi, A.; Matsui, H.; Washida, N. J. Phys. Chem. 1990, 94, 3016.