期刊
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE
卷 86, 期 7, 页码 695-702出版社
CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS
DOI: 10.1139/V08-052
关键词
chemical bonding; kinetic-energy density; localized-electron locator; VSEPR theory
We examine a recently introduced descriptor of chemical bonding, the localized-orbital locator (LOL), which is based on the kinetic-energy density (tau). Examples are presented for prototypical chemical bonds, such as single, double, and triple bonds, for bonding in transition metal complexes, for three-center two-electron bonds, as well as for hypervalent molecules. The topology of LOL is analyzed in terms of (3,-3) attractors (Gamma). The influence of core electrons for chemical bonding is investigated, and a LOL-VSEPR (valence shell electron pair repulstion) relationship is established. Further, we compare LOL to the related electron localization function (ELF).
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