THE EVALUATION OF MATRIX-ELEMENTS IN THE ANALYSIS OF ANHARMONIC MOLECULAR VIBRATIONS - FUNCTIONAL TAYLOR-SERIES EXPANSIONS

This article presents methods for computing Cartesian Gaussian matrix elements using a Taylor series for general potential energy operators that admit well-behaved radial derivatives. These operators arise in t he analyses of anharmonic vibrations in molecules. Application to the evaluation of matrix elements for hydrogen associated two wells illust rates the method. (C) 1995 John Wiley & Sons, Inc.