Proposal and numerical test of a simple diabatization scheme

摘要

The theory of constructing diabatic electronic wave functions for strongly coupled potential energy surfaces is briefly reviewed. The use of a particularly simple diabatization scheme is advocated which removes only the leading terms of the nonadiabatic, or derivative, coupling elements. It is tested numerically for a well-established E direct X e Jahn-Teller problem and shown to lead to very good (often excellent) agreement with the exact results.