Ab initio potential energy surface, variational transition state theory, and quasiclassical trajectory studies of the F+CH4?+HF+CH 3 reaction

  1. Troya, D. 1
  2. Millán, J. 1
  3. Baños, I. 1
  4. González, M. 2
  1. 1 Universidad de La Rioja
    info

    Universidad de La Rioja

    Logroño, España

    ROR https://ror.org/0553yr311

  2. 2 Universitat de Barcelona
    info

    Universitat de Barcelona

    Barcelona, España

    ROR https://ror.org/021018s57

Aldizkaria:
Journal of Chemical Physics

ISSN: 0021-9606

Argitalpen urtea: 2004

Alea: 120

Zenbakia: 11

Orrialdeak: 5181-5191

Mota: Artikulua

DOI: 10.1063/1.1637035 SCOPUS: 2-s2.0-1842782520 WoS: WOS:000220225000025 GOOGLE SCHOLAR

Beste argitalpen batzuk: Journal of Chemical Physics

Laburpena

A study of the F+CH4 → HF+CH3 reaction using different methods of the chemical reaction theory was presented. It was found that the full-dimensional rate constants were calculated employing the variational transition state theory and using ab initio data. It was suggested that the methyl group was uncoupled to the reaction coordinate. The comparisons with the benchmark F+H2 and analogous Cl+CH4 reactions were also presented.