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 |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 45072 |
| Deposited On: | 24 Jun 2011 13:45 |
| Last Modified: | 24 Jun 2011 13:45 |
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