ON THE POSSIBILITY OF THE POST-TRANSITION STATE CLASSICAL TRAJECTORY PREDICTIONS OF ENERGY DEPOSITION IN THE REACTION PRODUCTS£ DEGREESOF FREEDOM

Abstract

The possibility of applying the method of post-transition state classical trajectory dynamic simulations to study the nascent energy distribution among the molecular degrees of freedom of the reaction products is considered on the example of a number of bimolecular reactions. The results obtained for the energy deposition in the vibrational degrees of freedom of the reaction products are compared both with the reliable experimental and theoretical data. We show that the methodology under consideration gives, in principle, adequate estimates of the energy released into vibrations; however, slight discrepancies are observed, the nature of which lies in the methodological grounds of this approach.