Atomic shell structure in Hartree-Fock theory

Sen, K. D. ; Slamet, Marlina ; Sahni, Viraht (1993) Atomic shell structure in Hartree-Fock theory Chemical Physics Letters, 205 (2-3). pp. 313-316. ISSN 0009-2614

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0009-2614(93)89248-G

Abstract

The radial density distribution function computed from the spherically averaged numerical Hartree-Fock density is found to reveal distinct topological features characteristic of the shell structure of atoms beyond Ar for which hitherto reported studies based on the analytical Hartree-Fock density do not show the formal shell structure. Based on the numerical evidence, the location of the midpoint corresponding to the last two successive points of inflection in the distribution function is proposed to define the core-valence separation for heavier atoms (Z≥19).

Item Type:Article
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ID Code:45072
Deposited On:24 Jun 2011 13:45
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