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A Self‐Consistent Field Molecular Orbital Theory With “Intermediate Neglect of Differential Overlap”, Based on the Atomic Valence State Concept

par Figeys, Hubert ;Geerlings, Pau̧l;Van Alsenoy, Christian
Référence Bulletin des Sociétés chimiques belges, 84, 3, page (145-158)
Publication Publié, 1975

Article révisé par les pairs

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Résumé :

Summary. A new INDO method is developped, in which the semi‐empirical evaluation of one‐center integrals is based upon the energy expression of an atom in a valence state, according to Slater, Mulliken, Hinze and Jaffé. The values of these integrals for the first and second row elements are reported. The diatomic bonding parameters were calibrated against experimental molecular valence electronic energies (VEE). The computed VEE‐values for a series of various aliphatic and unsaturated molecules are in fair agreement with experiment. Copyright © 1975 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim