The TST‐CEQ calculations on the light‐heavy‐light H+ClH reaction

Abstract The calculated TST‐CEQ state‐selected reaction cross sections and rate constants for the exchange reaction of H+ClH are reported. It is found that, although the collinear probabilities exhibit the oscillating behaviour, the TST‐CEQ cross sections do not oscillate. Comparison of the different state‐selected cross sections at a constant total energy indicates that translational energy is more effective than vibrational energy in promoting the reaction H + ClH. We also find that, the larger the vibrational quantum number of the reactant, the larger the reactive rate constant k TST‐CEQ ( T, v ) is at a given temperature. The state‐selected rate constants are then averaged to yield the thermal rate constants which are shown to be in good agreement with our VTST calculations and those by Schwenke et al. ,