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Thomas-Fermi fields for molecules with tetrahedral and octahedral symmetry

Published online by Cambridge University Press:  24 October 2008

N. H. March
N. H. March
Affiliation:
Department of PhysicsUniversity of Sheffield
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Abstract

The Thomas-Fermi method has been applied to molecules with tetrahedral or octahedral symmetry in the approximation in which the nuclei of the outer atoms are smeared out over the surface of a sphere. Solutions are given for the molecules CH4, CF4, CCl4, SiH4, SiF4 and SF6, and using the results presented here it will not be a difficult matter to obtain the solutions for other molecules if they should be required.

A comparison of the results for CH4 with those of Buckingham, Massey and Tibbs shows that whilst for such a light molecule the charge distribution is somewhat poor, the potential is already in good agreement with the results of the Hartree self-consistent field method. For CCl4, however, the approximation of smoothing out all the protons appears to break down. An alternative approximation in which the K and L shell electrons are compressed into the nucleus and the modified nuclear charges smoothed, has been investigated and appears to give more reasonable results.

A discussion of the energy has been given, but the method is not sufficiently accurate to be of value for energetic considerations.

Type
Research Article
Information
Mathematical Proceedings of the Cambridge Philosophical Society , Volume 48 , Issue 4 , October 1952 , pp. 665 - 682
Copyright
Copyright © Cambridge Philosophical Society 1952

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References

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