Calculating the probabilities of radiationless interisomeric transitions in complex molecules

Computational procedures and approaches used in modeling structural isomer-isomer transformations in polyatomic molecules and their kinetics and spectral manifestations are discussed. A method for calculating the overlap integrals of the vibrational wave functions of combining isomer states that determine the frequencies of quantum beats and the probabilities of interisomeric transitions was developed. The approaches that we suggest allow fast mass modeling of chemical transformations to be performed and create the possibility of conducting predictive computer experiments. A procedure for crudely estimating the probability of interisomeric transitions (yes/no) for a complex molecular system is described. The matrix element estimates required for such calculations are presented.