FORMALISM FOR THE CALCULATION OF ATOMIC POLAR AND AXIAL TENSORS USING LOCALIZED MOLECULAR ORBITALS
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Date
1991
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Publisher
Ohio State University
Abstract
Expressions for atomic polar and axial tensors are derived via the Random Phase Approximation (RPA) permitting the use of non-cononical molecular orbitals, including localized molecular orbitals. In the case of the atomic axial tensors, these expressions permit the use of different gauge origins for individual molecular orbitals. Specific expression resulting from the Local Origin Gauge (LORG) of Hansen and Bouman are presented. The Localized Molecular Orbital algorithm of Nafie and coworkers for atomic axial tensors is shown to be an approximation to the LORG expression. An efficient methodology for the calculation of atomic polar and axial tensors using localized molecular orbitals has been implemented within the RPAC program. Preliminary results obtained for several small molecules will be presented.""
Description
Author Institution: Department of Chemistry, Southern Illinois University; Department of Chemistry, University of Southern California