Article ID Journal Published Year Pages File Type
5418664 Journal of Molecular Structure: THEOCHEM 2006 5 Pages PDF
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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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