期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 120, 期 20, 页码 3634-3642出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b01197
关键词
-
资金
- National Natural Science Foundation of China [21503076, 21403097]
- Chinese Scholarship Council
- Construct Program of the Key Discipline in Hunan Province
- Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province, P. R. China
- Fundamental Research Funds for the Central Universities [lzujbky-2014-182]
How to accurately predict electronic properties of a Columbic system with the electron density obtained from experiments such as X-ray crystallography is still an unresolved problem. The information-theoretic approach recently developed in the framework of density functional reactivity theory is one of the efforts to address the issue. In this work, using 27 atoms and 41 molecules as illustrative examples, we present a study to demonstrate that one is able to satisfactorily describe such electronic properties as the total energy and its components with information-theoretic quantities like Shannon entropy, Fisher information, Ghosh-Berkowitz-Parr entropy, and Onicescu information energy. Closely related to the earlier attempt of expanding density functionals using simple homogeneous functionals, this work not only confirms Nagy's proof that Shannon entropy alone should contain all the information needed to adequately describe an electronic system but also provides a feasible pathway to map the relationship between the experimentally available electron density and various electronic properties for Columbic systems such as atoms and molecules. Extensions to other electronic properties are straightforward.
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