DAVYDOV SPLITTINGS VIA A TRANSITION DENSITY MULTIPOLE APPROXIMATION

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1973

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Ohio State University

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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.

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Author Institution: Department of Chemistry, University of Oklahoma,

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