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
Year of publication: 2002
Volume: 117
Issue: 12
Pages: 5730-5741
Type: Article
More publications in: Journal of Chemical Physics
Abstract
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.