Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418664 | Journal of Molecular Structure: THEOCHEM | 2006 | 5 Pages |
Abstract
Following the concept of static exchange-correlation charge density, the total integrated exchange-charge density parameter, Qx, is calculated within the exchange-only, relativistic optimized potential model and employed to examine the atomic shell boundaries in nobelium atom. Six clear maxima in Qx(r) are shown to reflect all the shell boundaries. A comparison of the Qx(r) with the non-relativistic calculations reveal interesting differences in the core and valence regions. The radial behavior of Qx(r) is shown to be extremely sensitive to the details of the relativistic effects.
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Authors
K.D. Sen, Eberhard Engel,