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L'utilisation d'orbitales localisées dans l'étude théorique des molécules
Authors:Ph. Degand  G. Leroy  D. Peeters
Affiliation:(1) Laboratoire de Chimie Quantique, Louvain, Belgique
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.
Keywords:Localized orbitals  Saturated hydrocarbons
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