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Theoretica chimica acta

, Volume 46, Issue 1, pp 1–10 | Cite as

On the calculation of bonding energies by the Hartree Fock Slater method

I. The transition state method
  • Tom Ziegler
  • Arvi Rauk
Original Investigations

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.

Key words

Bonding energies and bond orders 

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Copyright information

© Springer-Verlag 1977

Authors and Affiliations

  • Tom Ziegler
    • 1
  • Arvi Rauk
    • 1
  1. 1.Department of ChemistryUniversity of CalgaryCalgaryCanada

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