Abstract
An extension of the concept of atomic valence states to molecular fragments is presented, with the object of treating chemical functional groups. The total energy of a molecular fragment is computed, using appropriate modifications of the SCF and CI theories. An example of covalent and semi-polar bonds, the fragments CF and NO of fluorinated alkanes and saturated amine-oxides have been studied; the following equilibrium distances and force constants: CF (1.365 Å and 5.7 mdyne. Å−1), NO (1.48 Å and 2.4 mdyne. Å−1) are found, in good agreement with the values usually assigned to these bonds. Results for CH bonds are also given.
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© 1976 D. Reidel Publishing Company, Dordrecht, Holland
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Vermeulin, P., Levy, B., Berthier, G. (1976). Molecular Valence States and Binding Energies. In: Chalvet, O., Daudel, R., Diner, S., Malrieu, J.P. (eds) Localization and Delocalization in Quantum Chemistry. Localization and Delocalization in Quantum Chemistry, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1456-4_20
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DOI: https://doi.org/10.1007/978-94-010-1456-4_20
Publisher Name: Springer, Dordrecht
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