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The Electronic Structure of Benzene

P. B. Empedocles and J. W. Linnett
Proceedings of the Royal Society of London. Series A, Mathematical and Physical Sciences
Vol. 282, No. 1389 (Nov. 3, 1964), pp. 166-177
Published by: Royal Society
Stable URL: http://www.jstor.org/stable/2414802
Page Count: 12
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The Electronic Structure of Benzene
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Abstract

Calculations of the energy of the six electrons occupying the π-orbital system of benzene have been made by the use of functions in which each electron is assigned to a separate two-centre orbital associated with each of the six bonds. The energy obtained by using such a function is lower than any obtained up to the present time by means of other simple approximate functions which are also based on carbon 2pπ atomic orbitals. Moreover, the energy calculated is only 2.1 kcal/mole greater than that obtained from a complete configuration interaction treatment involving 22 configurations, and therefore 21 adjustable constants. The present treatment uses only two; moreover, two simpler proposed treatments based on the same type of function but involving only one adjustable constant are almost as successful. The results indicate that this type of function allows for electron correlation arising from electrostatic repulsion more successfully than does the alternant molecular orbital method. Some calculations have also been carried out for the lowest levels of other symmetry classes. These show that this type of function is successful for these also.

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