Ab initio, kinetics, and dynamics study of Cl+CH 4?HCl+CH 3

  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

Revista:
Journal of Chemical Physics

ISSN: 0021-9606

Año de publicación: 2002

Volumen: 117

Número: 12

Páginas: 5730-5741

Tipo: Artículo

DOI: 10.1063/1.1497681 SCOPUS: 2-s2.0-0037159092 WoS: WOS:000177825500023 GOOGLE SCHOLAR

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.