NEW DEVELOPMENTS IN MOLECULAR PSEUDOPOTENTIALS: THE NOCOR METHOD AND ITS USE IN CALCULATING MOLECULAR STRUCTURE AND SPECTRA

Abstract

Recent advances in the theory of ab initio SCF molecular pseudopotentials and effective potentials are discussed. As a computational technique, this approach is best suited to moderate size molecules containing the heavier elements. Calculated results are reported for the structure and vibrational frequencies of the compounds $PX_{3}$, where X is F, C1, Br, and I. The general applicability of the NOCOR method to other molecules is discussed.