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Molecules With tetrahedral and octahedral symmetry. IV. A modified Thomas–Fermi scheme for molecules with heavy atoms in the outer positions

Published online by Cambridge University Press:  24 October 2008

C. A. Coulson  and
N. H. March
C. A. Coulson
Affiliation:
Mathematical InstituteOxford
N. H. March
Affiliation:
Department of PhysicsThe University Sheffield
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Abstract

In Part I of this series it was shown that for CCl4 the approximation of smoothing out the Cl nuclei over the surface of a sphere did not lead to reasonable results for the Thomas–Fermi distribution of electrons in the molecule. An alternative method in which the inner-shell Cl electrons were first compressed into the nuclei was not theoretically satisfactory because of the neglect of the exclusion principle. In this paper therefore a general scheme is presented in which we describe the inner-shell electrons of the outer atoms wave mechanically, assuming them to be undisturbed by molecular binding, but still use a Thomas–Fermi description for the valence electrons. A method by means of which the exclusion principle can be imposed is formulated. The following paper of the series deals with the application of the method described here to obtain an improved valence electron distribution in CCl4.

Type
Research Article
Information
Mathematical Proceedings of the Cambridge Philosophical Society , Volume 52 , Issue 1 , January 1956 , pp. 114 - 118
Copyright
Copyright © Cambridge Philosophical Society 1956

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References

REFERENCES

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