The substitution reactions RH + O2 → RO2 + H: Transition state theory calculations based on the ab initio and DFT potential energy surface

Chemical Physics Letters

Volumn 385, Issue 5-6, 2004, Pages 486-490

  Bogdanchikov, G A ^a,b   Baklanov, A V ^a,b   Parker, D H ^c  

^a INSTITUTE OF CHEMICAL KINETICS AND COMBUSTION   (Russian Federation)

^b NOVOSIBIRSK STATE UNIVERSITY   (Russian Federation)

^c RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROCARBON; HYDROGEN; METHANE; OXYGEN; REAGENT; SILANE; SILICON;

AB INITIO CALCULATION; ARTICLE; CALCULATION; CHEMICAL REACTION; DENSITY FUNCTIONAL THEORY; ENERGY; HIGH TEMPERATURE; MOLECULE; PHASE TRANSITION; QUANTUM CHEMISTRY; SUBSTITUTION REACTION; SURFACE PROPERTY; THEORY;

EID: 1242338837     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.01.015     Document Type: Article

References (13)

1. Warnatz J. Gardiner W.C. Combustion Chemistry. 1984;Springer, New York.
2. Tsang W., Hampson R.F. J. Phys. Chem. Ref. Data. 15:1986;1087.
3. Baulch D.L., Cobos C.J., Cox R.A., Frank P., Hayman G., Just T., Kerr J.A., Murrels T., Pilling M.J., Troe J., Walker R.W., Warnatz J. J. Phys. Chem. Ref. Data. 23:1994;847.
4. Denisov E.T., Denisova T.G. Rus. Chem. Rev. 71:2002;417.
5. Niblaeus K., Roos B.O., Siegbahn P.E.M. Chem. Phys. 26:1977;59.
6. Denisov E.T., Azatyan V.V. Kinet. Catal. 44:2003;1.
7. Mebel A.M., Morokuma K., Lin C. J. Chem. Phys. 103:1995;7414.
8. Curtiss L.A., Raghavachari K., Trucks G.W., Pople J.A. J. Chem. Phys. 94:1991;7221.
9. Frish M.J.et al. GAUSSIAN 98, Revision A.9. 1998;Gaussian Inc. Pittsbutgh, PA.
10. Curtiss L.A., Raghavachari K., Pople J.A. J. Chem. Phys. 98:1993;1293.
11. Pople J.A., Head-Gordon M., Fox D.J., Raghavachari K., Curtiss L.A. J. Chem. Phys. 90:1989;5622.
12. Curtiss L.A., Jones C., Trucks G.W., Raghavachari K., Pople J.A. J. Chem. Phys. 93:1990;2537.
13. National Institute of Standards and Technology (NIST). Computational Chemistry Comparison and Benchmark Data Base (CCCBDB). Available from: http://srdata.nist.gov/cccbdb/.