Simulation of semiclassical dynamics of few body systems. Collinear collision of diatomic molecule with an atom

The algorithms for modeling of semiclassical dynamics, which were performed by the author in previous works, were extended in order to take into account the caustics of wave fronts of corresponding classical problems. The collinear collision of single atom with diatomic molecule was considered in order to test the algorithms proposed. The appearance of lines of caustics together with singularities of these lines has been demonstrated. The influence of these singularities on additional phase shift of wave functions were studied. The decay probability of initial vibrational state of diatomic molecule has been calculated. The algorithms of probability calculation of transition in definite final vibronic state have been proposed.