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. II. Non-Empirical Calculation of the π-Electronic States of the trans-Butadiene Molecule
Shozaburo Takekiyo
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1962 Volume 35 Issue 2 Pages 360-363

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Abstract

An approximate method, proposed in Part I, has been applied to the non-empirical calculation of the π-electronic states of the trans-butadiene molecule. All the higher orders of overlap and exchange integrals have been considered. Slater 2pπ-orbitals have been used through out. The values of the energy levels obtained are −51.099 eV. (1Ag),−45.237 eV. (1Ag), and −41.429 eV. (1Bu). The π-electron densities for the ground state are Da=Dd=0.988, and Db=Dc=1.012. These results agree quantitatively with those evaluated by the ASMO SCF CI method.

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