Cargando…

Stereodynamics Study of the Reaction of O((3)P) with CH(4) (v = 0, j = 0)

A new London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) is used in the O + CH(4) → OH + CH(3) reaction via the quasiclassical trajectory method (QCT). Comparing with the experiments and the former ab initio calculations, the new LEPS PES describes the actual potential energy surface o...

Descripción completa

Detalles Bibliográficos
Autores principales: Liu, Yufang, Gao, Yali, Zhai, Hongsheng, Shi, Deheng, Sun, Jinfeng
Formato: Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2009
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2695273/
https://www.ncbi.nlm.nih.gov/pubmed/19564945
http://dx.doi.org/10.3390/ijms10052146
Descripción
Sumario:A new London-Eyring-Polanyi-Sato (LEPS) potential energy surface (PES) is used in the O + CH(4) → OH + CH(3) reaction via the quasiclassical trajectory method (QCT). Comparing with the experiments and the former ab initio calculations, the new LEPS PES describes the actual potential energy surface of the O + CH(4) reaction successfully. The four polarization dependent “generalized” differential cross sections (PDDCS) are presented in the center of mass frame. In the meantime, the distribution of dihedral angle [P(φ(r)), the distribution of angle between k and j′ (P(θ(r))] and the angular distribution of product rotational vectors in the form of polar plots in θ(r) and φ(r) (P(θ(r), φ(r)) are calculated. The isotope effect for the reactions O + CD(4) is also calculated. These results are in good agreement with the experiments.