Document Type

Article

Date

6-1971

Embargo Period

2-6-2013

Keywords

chemistry

Disciplines

Chemistry

Description/Abstract

Electron densities are calculated from approximate solutions to the Thomas-Fermi-Dirac equation for homonuclear diatomic molecules. The accuracy of expectation values calculated from these densities is assessed. In general, one obtains fair agreement with self-consistent-field and experimental results, but this is insufficient when a property is a difference between electronic and nuclear contributions. An important example is the Hellmann-Feynman force on a nucleus, the net force necessarily being repulsive, as for closed-shell atoms. Forc and energy results for such a situation are compared with experiment. Finally, it is shown that a modified theory, previously applied to atoms, gives improvement in expectation values depending on the electron density near the nuclei.

Additional Information

Copyright 1971 Physical Review A. This article may be downloaded for personal use only. Any other use requires prior permission of the author and Physical Review A.

The article may be found at http://pra.aps.org/abstract/PRA/v3/i6/p1819_1

Source

local input

Creative Commons License

Creative Commons License
This work is licensed under a Creative Commons Attribution 3.0 License.

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Chemistry Commons

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