DAVYDOV SPLITTINGS VIA A TRANSITION DENSITY MULTIPOLE APPROXIMATION
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Publisher:Ohio State University
Davydav splittings for several molecular crystals have been calculated. The molecular interactions were summed to conditional convergence using a multipole approximation based on transition charge densities. Long range interactions were included by a continuous dipole approximation with retardation. The results are compared with existing calculations and some revealing correspondences among the various approaches are discussed.
Author Institution: Department of Chemistry, University of Oklahoma,
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