Limits on the localized interpretation of molecular orbital wavefunctions |
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| Authors: | R Daudel ME Stephens E Kapuy C Kozmutza |
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| Institution: | Centre de Mécanique Ondulatoire Appliquée, 75019-Paris, France;Quantum Theory Group, Physics Institute of the Technical University of Budapest, Budapest, Hungary |
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| Abstract: | A new measure of orbital localizability is proposed. The actual improvement in classical electrostatic interpretations of electronic energy contributions on localization of CH4, NH3, H2O, HF and Ne LCAO wavefunctions is computed to be small. Substantial valence LMO spatial overlapping remains. |
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