Inversion of molecular rate data with effective optical potentials: K + CH 3I reactions

Abstract

In this paper we explore and develop the possibility of inverting kinetic data through effective optical potentials. Using arguments based on the so-called optical model of reaction dynamics, but without actually explicitly determining the effective potential, it is possible to carry out an inversion and correlation of molecular dynamics experiments. For example, by making a single reasonable assumption concerning the general features of the effective potential, one can invert the total reaction cross section as a function of collision energy to obtain reaction probabilities as a function of both impact parameter and energy for the reactions of K with CH 3I. Although the present technique represents only a lowest order approximation to the optical inversion of molecular kinetics experiments, there is good agreement with the trajectory calculations of LaBudde et al. Furthermore, it should be possible to improve upon the method, either by a more explicit determination of the properties of the optical potential or by using a more rigorously defined effective potential for the inversion process.