title: Mode-specific multi-channel dynamics of the F-+ CHD2Cl reaction on a global ab initio potential energy surface.
abstract: We report a detailed quasiclassical trajectory study for the dynamics of the ground-state and CH/CD stretching-excited F-+ CHD2Cl(vCH/CD= 0, 1) → Cl-+ CHD2F, HF + CD2Cl-, and DF + CHDCl-SN2, proton-, and deuteron-abstraction reactions using a full-dimensional global ab initio analytical potential energy surface. The simulations show that (a) CHD2Cl(vCH/CD= 1), especially for vCH= 1, maintains its mode-specific excited character prior to interaction, (b) the SN2 reaction is vibrationally mode-specific,
authors: Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.
authors: István
authors: I
authors: Szabó
authors: Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.
authors: Gábor
authors: G
authors: Czakó