A reactant-product decoupling method for state-to-state reactive scattering

Abstract

We propose a general and computationally attractive method that decouples the reactant from the product for state‐to‐state dynamics calculation in quantum reactive scattering with multiproduct arrangements. In this decoupled approach, the full wave function is divided into the reactant and product components that are connected through absorbing potentials. Using this method, the overall computational effort for state‐to‐state calculation is essentially the sum of those for the reactant and product arrangements separately. This method solves, to a large extent, the notorious problem of the choice of coordinates in quantum reactive scattering. Although the application of this decoupling method is specifically presented for time‐dependent implementation in this communication, the basic methodology should also be applicable in the time‐independent application as well.