L'utilisation d'orbitales localisées dans l'étude théorique des molécules |
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Authors: | Ph. Degand G. Leroy D. Peeters |
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Affiliation: | (1) Laboratoire de Chimie Quantique, Louvain, Belgique |
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Abstract: | ![]() The five simplest alkanes have been studied in terms of localized orbitals. The transferability of the Fock matrix elements in this basis allows us to elaborate a simple parametric procedure adapted for saturated hydrocarbons. Some original applications of this procedure are performed. |
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Keywords: | Localized orbitals Saturated hydrocarbons |
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