Original scientific paper

Investigation of an Inequality between Atomic Expectation Values via the Density Functional Theory

P. Csavinszky ; Department of Physics and Astronomy, University of Maine, Orono, Maine 04469

Abstract

The present work investigates an inequality derived earlier by Gadre. The inequality involves the product of the expectation values of the radial distance and the inverse of the radial distance. Using the density-functional theory, and the Ne atom as an example, these quantities are calculated in three successive approximations. It is found that, in all three cases, the product of the expectation values satisfies the inequality of Gadre. The results are compared with a calculation of Gadre and Matcha, who have obtained the expectation values with the Thomas-Fermi equation. It is found that the density-functional approach leads to a tighter bound for the product of the expectation values than the approach based on the Thomas-Fermi equation. This is attributed to the power law decay of the solution of the Thomas- Fermi equation at large distances from the nucleus.

Keywords

Hrčak ID:

137103

URI

https://hrcak.srce.hr/137103

Publication date:

1.6.1993.

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