Transferability of some properties of localized molecular orbitals |
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| Authors: | Ede Kapuy Cornelia Kozmutza Raymond Daudel |
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| Institution: | (1) Quantum Theory Group, Physics Institute, Technical University of Budapest Budapest, Hungary;(2) Centre de Mécanique Ondulatoire Appliquée, Paris, France |
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| Abstract: | The transferability of the first and second order electric moments of localized orbitals have been shown. Some moment characteristics have also been investigated. The standard deviation of first order localized moments is less than 2.0%. The standard deviation of second order electric moment components are larger: although they do not exceed 4.0% for bond orbitals, for lone pair ones they vary about 1.5–10.1%. |
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| Keywords: | Localized MO's Transferability of  " target="_blank">gif" alt="sim" align="MIDDLE" BORDER="0"> |
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