Approximate quantum calculation of the dynamics of gas-phase reactions of a light-atom transfer in the tunnelling energy region (original) (raw)

An approximate method for calculating the probabilities of linear reactions of a light-atom transfer based on the Born distorted-wave approximation is proposed. The matrix element over the vibrational coordinate is numerically calculated, the translational motion is treated quasi-classically. The reaction probability expressed as a triple integral is evaluated by the steepest descent method. All the integrands are expanded at the saddle point, its position being determined by iterations. Complete quantum calculations are compared with this model treatment for the following reactions: CH; +CH,, CH; + PhCH,, CH; + PhCH,D.