On a definition of bond energies based on localized molecular orbitals |
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Authors: | Wolfgang von Niessen |
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Institution: | 1. Lehrstuhl für Theoretische Chemie, Technische Universit?t, München
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Abstract: | A theoretical model is presented for defining bond energies based on localized molecular Orbitals. These bond energies are obtained by rearranging the total SCF energy including the nuclear repulsion term to a sum over orbital and orbital interaction terms and then to total orbital terms, which can be interpreted as the energies of localized orbitals in a molecule. A scaling procedure is used to obtain a direct connection with experimental bond dissociation energies. Two scale parameters are employed, the C-C and the C-H bond dissociation energy in C2H6 for A-B and C-H type bonds, respectively. The implications of this scaling procedure are discussed. Numerical applications to a number of organic molecules containing no conjugated bonds gives in general a very satisfactory agreement between experimental and theoretical bond energies. |
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