Ab initio, kinetics, and dynamics study of Cl+CH 4?HCl+CH 3
- Troya, D. 1
- Millán, J. 1
- Baños, I. 1
- González, M. 2
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1
Universidad de La Rioja
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2
Universitat de Barcelona
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ISSN: 0021-9606
Datum der Publikation: 2002
Ausgabe: 117
Nummer: 12
Seiten: 5730-5741
Art: Artikel
Andere Publikationen in: Journal of Chemical Physics
Zusammenfassung
The Cl+CH4→HCl+CH3 reaction was studied at different levels of the chemical reaction theory. Good agreement with experiments in the geometry, harmonic frequencies and energies of the calculated stationary data points revealed that the PUMP4/UMP2/6-311G(2df, 2pd) ab initio level is quite accurate to describe the electronic structure of the ClCH4 system.