Theoretical study of the CH4+F→CH3+FH reaction. I. Ab initio reaction path
JC Corchado, J Espinosa‐García - The Journal of chemical physics, 1996 - pubs.aip.org
Using ab initio information, the reaction path for the CH4+ F→ CH3+ FH reaction was traced
and the coupling between the reaction coordinate and normal modes was analyzed along it.
The FH product may be vibrationally excited due to the nonadiabatic flow of energy between
the reaction coordinate and this bound mode, manifest in the large peak in the coupling term
after the saddle point. It was concluded that the variational effects were due only to entropic
effects. The rate constants were calculated for the temperature range 100–500 K using the …
and the coupling between the reaction coordinate and normal modes was analyzed along it.
The FH product may be vibrationally excited due to the nonadiabatic flow of energy between
the reaction coordinate and this bound mode, manifest in the large peak in the coupling term
after the saddle point. It was concluded that the variational effects were due only to entropic
effects. The rate constants were calculated for the temperature range 100–500 K using the …
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