作者
Minhhuy Hồ, Vedene H Smith Jr, Donald F Weaver, Carlo Gatti, Robin P Sagar, Rodolfo O Esquivel
发表日期
1998/4/1
期刊
The Journal of chemical physics
卷号
108
期号
13
页码范围
5469-5475
出版商
American Institute of Physics
简介
A similarity index based on the concept of an information distance is evaluated for a series of diatomic molecules. The results show that the momentum space information distance is a good indicator of the extent of charge separation present in a molecule. The Shannon entropy in position space is shown to decrease with increasing charge separation and as such is presented as a measure of the structure or extent of electron localization in a system. The concept of a local Shannon entropy over an atomic basin is introduced and it is shown how this quantity may be used to examine the local behavior of electron densities.
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M Hồ, VH Smith Jr, DF Weaver, C Gatti, RP Sagar… - The Journal of chemical physics, 1998