Atomic shell structure in Hartree theory

Sahni, Virat ; Qian, Zhixin ; Sen, K. D. (2001) Atomic shell structure in Hartree theory Journal of Chemical Physics, 114 (20). pp. 8784-8788. ISSN 0021-9606

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Official URL: http://link.aip.org/link/jcpsa6/v114/i20/p8784/s1

Related URL: http://dx.doi.org/10.1063/1.1360202

Abstract

In this paper we show that atomic shell structure is exhibited throughout the periodic table, and accurate core-valence separations thereby obtained, via the radial probability density determined from the uncorrelated wave functions of Hartree theory. Further, essentially equivalent results are obtained via Hartree-theory-level quantal density functional theory in an approximation in which the correlation contributions to the kinetic energy are also neglected. Thus, accurate atomic shell structure can be obtained solely via electrostatic fields determined from charge distributions that are derived from wave functions which neither obey the Pauli exclusion principle nor incorporate Coulomb correlations.

Item Type:Article
Source:Copyright of this article belongs to American Institute of Physics.
Keywords:Atomic Structure; SCF Calculations; Wave Functions; Density Functional Theory
ID Code:44945
Deposited On:24 Jun 2011 13:48
Last Modified:24 Jun 2011 13:48

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