Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
De-localization of Bond Eigenfunctions in π-Electronic Systems. I. Proposal of an Approximate Method for the Calculation of the π-Electronic States of Molecules
Shozaburo Takekiyo
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1962 Volume 35 Issue 2 Pages 355-360

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Abstract

The influence of the multiple exchange integrals in the HLSP method for the π-elec-tronic systems has been investigated by means of the illustrations of trans-butadiene and cyclobutadiene molecules. Their importance for the theory, including ionic structures, has been emphasized. For avoiding difficulties in calculations due to the presence of many resonance structures in complex compounds, an approximate method has been proposed. In that method, the degree of energy determinants is diminished.

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