The Hybrid Diabatization Method and Its Application to the CaH Quasi-Molecule

Abstract

A procedure for diabatization of quantum-chemical data is proposed that allows one to surmount the problem of -shaped peaks of nonadiabatic matrix elements \( < j|\frac{\partial }{{\partial R}}|k > \) by passing to a hybrid diabatic representation of a system of coupled channel equations of nuclear dynamics with the use of model nonadiabatic matrix elements that approach initially specified matrix elements. Results of the application of this method within the framework of the Landau–Zener model are presented for the example of the CaH collision system.