NEGLECT OF DIATOMIC DIFFERENTIAL OVERLAP IN NONEMPIRICAL QUANTUM CHEMICAL ORBITAL THEORIES .3. ON THE SPECTRUM OF THE OVERLAP MATRIX FOR DIATOMIC MOLECULES OVER LOCALLY ORTHOGONALIZED BASIS FUNCTIONS

摘要

The sum of the smallest and the greatest eigenvalue of the overlap matrix of diatomic molecules in a basis of locally orthogonalized linearly independent functions is equal to 2. Therewith, polynomial expansion techniques for the justification of the NDDO approximation become identical for diatomic molecules. (C) 1995 John Wiley & Sons, Inc. [References: 3]