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Schlagwörter:
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Zusammenfassung:
A set of atomic shell indicators is presented based on the idea to
express the positive kinetic energy density with a density-based ansatz
multiplied by a modifying function. It is shown that all modifying
functions reveal the atomic shell structure and all but one may serve as
chemical bonding descriptors. This study reveals that the real space
description of the atomic shell structure is very robust with respect to
the proposed ansatz since all derived indicators exhibit the atomic
shell structure very close to the ideal one or do not reveal a shell
structure at all. (C) 2014 Wiley Periodicals, Inc.
