Direct dynamics study on the hydrogen abstraction reaction of fluoromethanes with vinyl radical

Feng, Lai; Jia, Jie; Wang, Ai; Wang, Yue-kui

doi:10.1016/j.comptc.2013.07.025

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“…The rate constants for each reaction channel were calculated using the improved canonical variational transition state theory (ICVT) [31], which is a particular level of variational transitionstate theory (VTST), and the tunneling correction was considered by the small-curvature tunneling (SCT) correction [32,33], which has been successfully used in the studies for many H-abstraction reactions [34][35][36][37][38][39]. Two electronic states for OH radical, with a 140 cm À1 splittling in the 2 Q ground state due to spin-orbit coupling, were included in the calculation of the electronic partition functions.…”

Section: Methodsmentioning

confidence: 99%