Abstract
A transition state method has been proposed for the calculation of bonding energies and bond distances within the Hartree Fock Slater Method. Calculations on a number of diatomic molecules and a few transition metal complexes show better agreement with experiment than corresponding Hartree Fock results. The proposed transition state method gives a direct connection between bond orders and bonding energies.
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Ziegler, T., Rauk, A. On the calculation of bonding energies by the Hartree Fock Slater method. Theoret. Chim. Acta 46, 1–10 (1977). https://doi.org/10.1007/BF02401406
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DOI: https://doi.org/10.1007/BF02401406