THEORY OF THE OPTICAL SPECTRA OF MOLECULES AND THEORY OF CHEMICAL TRANSFORMATIONS:ab initio ALGORITHM FOR CALCULATING THE PROBABILITY OF CHEMICAL REACTIONS BY USING THE MULTIMINIMUM GAUSSIAN POTENTIAL

Abstract

The possibility of formulating and solving the problem of the probabilities of chemical reactions as a problem of the energy levels of molecular objects and the probabilities of transitions between them is considered. The features of using multiminimum Gaussian potentials in such problems are discussed. The algorithm for ab initio calculating the probabilities of chemical transformations with given initial conditions and a list of structures participating in the process is proposed. It is shown that the algorithm can be constructed using a variational procedure on the basis of the functions corresponding to the solutions of both one-dimensional problems with a multiminimum potential and problems for each well separately.