Über eine Erweiterung der ω-Methode
Open Access
- 1 August 1967
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 22 (8) , 1204-1222
- https://doi.org/10.1515/zna-1967-0810
Abstract
Electron repulsion and spin properties of π-electrons are explicitely considered in Pople's SCF-theory; in the ω-method electron interaction is included in a simple way, but there is no physical justification for this procedure. In this paper we describe an LCAO-method (ωrs-method), in which π-electron repulsion is explicitely included and spin properties are neglected. Bond lengths, dipole moments, ionisation energies are calculated, and an explanation of the Scheibe phenomenon is given.Keywords
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