Studies in Configuration Interaction. II. Determination of Charge- and Spin-Density Functions in π-Electron Systems

1 October 1968

journal article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 49 (7) , 3223-3228
https://doi.org/10.1063/1.1670574

Abstract

Results of calculations of spin- and charge-density functions are presented for some small π-electron systems, using a configuration-interaction procedure which applies equally well to both molecular-orbital and valence-bond approximation methods, and thus provides a direct comparison of the two methods.

Keywords

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