Abstract
Bonding criteria for molecular orbitals in diatomic molecules are discussed. An orbital force criterion is shown to have several conceptual and practical advantages, providing a basis for the investigation of inter-relations among many of the commonly employed criteria.
It is found that interconsistency among those criteria is guaranteed, within the framework of Koopmans' Theorem, if the orbital energies are monotonic in the range (R e, ∞).
The application of the orbital force criterion to the second row homonuclear diatomics exhibits reasonable chemical trends concerning the valence-shell orbitals, as well as indications of a slightly antibonding nature of the inner orbitals.
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Based on a section of a thesis to be submitted by Y.T. to the Senate of the Technion-Israel Institute of Technology, in partial fulfilment of the requirements for the D.Sc. degree
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Tal, Y., Katriel, J. Bonding criteria for diatomic molecular orbitals and inter-relations among them. Theoret. Chim. Acta 46, 173–181 (1977). https://doi.org/10.1007/BF00578227
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DOI: https://doi.org/10.1007/BF00578227