Computational study of the reaction mechanism of benzylperoxy radical with HO2 in the gas phase

Chemical Physics Letters

Volumn 445, Issue 1-3, 2007, Pages 17-21

  Du, Benni ^a   Zhang, Weichao ^a   Mu, Lailong ^a   Feng, Changjun ^a   Qin, Zhenglong ^a  

^a JIANGSU NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AROMATIC COMPOUNDS; CONFORMATIONS; DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; MOLECULAR ORBITALS; POTENTIAL ENERGY; REACTION KINETICS;

MOLECULAR ORBITAL CALCULATIONS; PRODUCT CHANNELS;

FREE RADICAL REACTIONS;

EID: 34548052666     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.07.047     Document Type: Article

References (14)

1. Wayne R.P. Chemistry of Atmospheres. Oxford Science (1985), Clarendon Press, Oxford, UK
2. Seinfeld J.H. Atmospheric Chemistry and Physics of Air Pollution (1986), John Wiley and Sons, New York
3. Elmaimouni L., Minetti R., Sawerysyn J.P., and Devolder P. Int. J. Chem. Kinet. 25 (1993) 399
4. Fenter F.F., Nozière B., Caralp F., and Lesclaux R. Int. J. Chem. Kinet. 26 (1994) 171
5. Orlando J.J., Tyndall G.S., and Wallington T.J. Chem. Rev. 103 (2003) 4657
6. Nozière B., Lesclaux R., Hurley M.D., Dearth M.A., and Wallington T.J. J. Phys. Chem. 98 (1994) 2864
7. El Dib G., Chakir A., Roth E., Brion J., and Daumont D. J. Phys. Chem. A 110 (2006) 7848
8. Becke A.D. J. Chem. Phys. 98 (1993) 1372
9. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
10. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
11. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 94 (1990) 5523
12. Bell R.L., and Truong T.N. J. Chem. Phys. 101 (1994) 442
13. Hu W.P., and Truhlar D.G. J. Am. Chem. Soc. 118 (1996) 860
14. M.J. Frisch et al., Gaussian 03, revision B.01, Gaussian, Inc., Pittsburgh, PA, 2003.