Abstract
The first alkanes and alkenes have been studied in terms of localized orbitals. The transferability of the localized orbitals and of the Fock matrix elements in this basis allows us to elaborate a simple parametric procedure adapted for hydrocarbons. Some applications of this procedure are performed.
An original partitioning of the total energy through localized orbitals is also presented.
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© 1975 D. Reidel Publishing Company, Dordrecht-Holland
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Leroy, G., Peeters, D. (1975). The Transferable Properties of Localized Orbitals. In: Chalvet, O., Daudel, R., Diner, S., Malrieu, J.P. (eds) Localization and Delocalization in Quantum Chemistry. Localization and Delocalization in Quantum Chemistry, vol 1. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1778-7_16
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DOI: https://doi.org/10.1007/978-94-010-1778-7_16
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