Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 114, Issue 22, Pages 1546-1558Publisher
WILEY
DOI: 10.1002/qua.24724
Keywords
electron localization function; atomic shell structure; real space indicators; localized orbital locator; bonding descriptors
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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.
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