Theoretical study of the formation of acetone in the OH-initiated atmospheric oxidation of α-pinene

Journal of Physical Chemistry A

Volumn 104, Issue 47, 2000, Pages 11140-11146

  Vereecken, L ^a   Peeters, J ^a  

^a UNIVERSITY OF LEUVEN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; HYDROCARBONS; ISOMERIZATION; NITROGEN OXIDES; OXIDATION; QUANTUM THEORY; RATE CONSTANTS;

BOND RUPTURES; PINENE; TERTIARY RADICALS;

ACETONE;

EID: 0034310491     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0025173     Document Type: Article

References (43)

1. Guenther, A.; Hewitt, C. N.; Erickson, D.; Fall, R.; Geron, C.; Graedel, T.; Harley, P.; Klinger, L.; Lergau, M.; McKay, W. A.; Pierce, T.; Scholes, B.; Steinbrecher, R.; Tallamraju, R.; Taylor, J.; Zimmerman, P. J. Geophys. Res. 1995, 100, 8873.
2. Atkinson, R. J. Phys. Chem. Ref. Data 1997, 26, 215.
3. Orlando, J. J.; Nozière, B.; Tyndall, G. S.; Orzechowska, G. E.; Paulson, S. E.; Rudich, Y. J. Geophys. Res. Submitted for publication.
4. Nozière, B.; Barnes, I.; Becker, K.-H. J. Geophys. Res. 1999, 104, 23645.
5. Aschmann, S. M.; Reissell, A.; Atkinson, R.; Arey, J. J. Geophys. Res. 1998, 103, 553.
6. Fantechi, G. Ph.D. Thesis, KULeuven, 1999.
7. Singh, H. B.; O'Hara, D.; Herlth, D.; Sachse, W.; Blake, D. R.; Bradshaw, J. D.; Kanakidou, M.; Crutzen P. J. J. Geophys. Res. 1994, 99, 1805.
8. Singh, H. B.; Kanakidou, M.; Crutzen, P. J.; Jacob, D. J. Nature 1995, 378, 50.
9. McKeen, S. A.; Gierczak, T.; Burkholder, J. B.; Wennberg, P. O.; Hanisco, T. F.; Keim, E. R.; Gao, R. S.; Liu, S. C.; Ravishankara, A. R.; Fahey, D. W. Geophys. Res. Lett. 1997, 24, 3177.
10. Vinckier, C.; Compernolle, F.; Saleh, A. M. Bull. Soc. Chim. Belg. 1997, 106, 501.
11. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
12. Vereecken, L.; Pierloot, K.; Peeters, J. J. Chem. Phys. 1998, 108, 1068.
13. Orlando, J. J.; Tyndall, G. S.; Bilde, M.; Ferronato, C.; Wallington, T. J.; Vereecken, L.; Peeters, J. J. Phys. Chem. A 1998, 102, 8116.
14. Vereecken, L.; Peeters, J. J. Phys. Chem. A 1999, 103, 1768.
15. Vereecken, L.; Peeters, J.; Orlando, J. J.; Tyndall, G. S.; Ferronato, C. J. Phys. Chem. A 1999, 103, 4693.
16. Orlando, J. J.; Tyndall, G. S.; Vereecken, L.; Peeters, J. J. Phys. Chem. A, submitted for publication.
17. Johnson, B. G.; Gonzales, C. A.; Gill, P. M. W.; Pople, J. A. Chem. Phys. Lett. 1994, 221, 100.
18. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
19. Nguyen, M. T.; Creve, S.; Vanquickenborne, L. G. J. Chem. Phys. 1996, 105, 1922.
20. Skokov, S.; Wheeler, R. A. Chem. Phys. Lett. 1997, 271, 251.
21. Basch, H.; Hoz, S. J. Phys. Chem. A 1997, 101, 4416.
22. Susnow, R. G.; Dean, G. M.; Green, W. H., Jr. Chem. Phys. Lett. 1999, 312, 262.
23. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
24. Van Duijneveldt, F. B.; Van Duijneveldt-van de Rijdt, C. M.; Van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
25. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F., Jr.; Kerr, J. A.; Rossi, M. J.; Troe, J. J. Phys. Chem. Ref. Data 1997, 26, 521.
26. Melius, C. F. BAC-MP4 Heats of Formation und Free Energies; Sandia National Laboratories: Livermore, CA, 1996.
27. Villà, J.; González-Lafont, A.; Lluch, J. M.; Corchado, J. C.; Espinosa-García, J. J. Chem. Phys. 1997, 107, 7266.
28. CRC Handbook of Chemistry and Physics: Weast, R. C., Astle, M. J., Eds.; CRC Press Inc.: Boca Raton,FL.
29. 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.5; Gaussian, Inc., Pittsburgh, PA, 1998.
30. Forst, W. Theory of Unimolecular Reactions; Academic Press: New York, 1973.
31. Vereecken, L.; Huyberechts, G.; Peeters, J. J. Chem. Phys. 1997, 106, 6564.
32. Troe, J. J. Chem. Phys. 1977, 66, 4745.
33. Oref, I.; Tardy, D. C. Chem. Rev. 1990, 90, 1407.
34. Atkinson, R. Chem. Rev. 1985, 85, 69.
35. Atkinson, R. J. Phys. Chem. Ref. Data, Monograph 2 1994, 1-216.
36. Peeters, J.; Vandenberk, S.; Piessens, E.; Pultau, V. Chemosphere 1999, 38, 1189.
37. Vereecken, L.; Peeters, J. Chem. Phys. Lett., submitted, 2000.
38. Peeters, J.; Boullart, W.; Van Hoeymissen, J. Proceedings of EUROTRAC Symposium '94; Borell, P. M., et al., Eds.; SPB Academic Publishing: The Hague, 1994; pp 110-114.
39. Peeters, J.; Boullart, W.; Pultau, V.; Vandenberk S. Proceedings of EUROTRAC Symposium '96; Borell, P. M., et al., Eds.; Computational Mechanics Publications: Southampton, 1996; pp 471-475.
40. Pedley, J. B. Thermochemical Data and Structures of Organic Compounds; Thermodynamics Research Center Data Series: Texas, 1994.
41. Newcomb, M. Tetrahedron 1993, 49, 1151.
42. Van den Bergh, V.; Vanhees, R.; De Boer, R.; Compernolle, F.; Vinckier, C. J. Cromatogr. A, accepted for publication.
43. Vinckier, C.; Compernolle, F.; Saleh, A. M.; Van Hoof, N.; Van Hees, I. Fresenius Environ. Bull. 1998, 7, 361.