A REACTANT-PRODUCT DECOUPLING METHOD FOR STATE-TO-STATE REACTIVE SCATTERING

We propose a general and computationally attractive method that decoup les the reactant from the product for state-to-state dynamics calculat ion in quantum reactive scattering with multiproduct arrangements, In this decoupled approach, the full wave function is divided into the re actant and product components that are connected through absorbing pot entials. 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 e xtent, the notorious problem of the choice of coordinates in quantum r eactive scattering. Although the application of this decoupling method is specifically presented for time-dependent implementation in this c ommunication, the basic methodology should also be applicable in the t ime-independent application as well. (C) American Institute of Physics .