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
Año de publicación: 2002
Volumen: 117
Número: 12
Páginas: 5730-5741
Tipo: Artículo
Otras publicaciones en: Journal of Chemical Physics
Resumen
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.