NEW DEVELOPMENTS IN MOLECULAR PSEUDOPOTENTIALS: THE NOCOR METHOD AND ITS USE IN CALCULATING MOLECULAR STRUCTURE AND SPECTRA
Publisher:
Ohio State UniversityAbstract:
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.
Description:
Author Institution: Department of Chemistry, Vanderbilt University
Type:
articleOther Identifiers:
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