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A modification of the molecular orbital method: the LCMO method

Published online by Cambridge University Press:  24 October 2008

M. J. S. Dewar
M. J. S. Dewar
Affiliation:
Courtaulds Ltd.Maidenhead, Berks
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Extract

A modification of the MO method is described which leads to the same polynomial secular equation as does the LCAO method, but via a simpler secular determinant. The basic idea is to divide the whole molecule into parts, calculate the MO's for these by the usual method, and then use linear combinations of these MO's as trial eigen-functions in a variational treatment of the whole molecule.

Equations are developed for a number of cases, and it is shown that the computations of energy levels and MO's from them is often much simpler than from the corresponding LCAO equations.

Type
Research Article
Information
Mathematical Proceedings of the Cambridge Philosophical Society , Volume 45 , Issue 4 , October 1949 , pp. 638 - 647
Copyright
Copyright © Cambridge Philosophical Society 1949

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References

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