Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods

摘要

The problem of conjunction between quantum and classical parts in hybrid quantum mechanical/molecular mechanical methods is considered. The form of the junction is deduced with use of the perturbation expansion on the assumption that the wave function underlying molecular mechanics is of the antisymmetrized product of strictly localized geminals type. The renormalization of the potential energy surfaces of the combined system due to interaction between quantum and classical subsystems is represented as a sum of contributions with transparent physical sense. (C) 2001 John Wiley & Sons, Inc. [References: 32]