期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 114, 期 22, 页码 1546-1558出版社
WILEY
DOI: 10.1002/qua.24724
关键词
electron localization function; atomic shell structure; real space indicators; localized orbital locator; bonding descriptors
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据