Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules.
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.
Department of Pharmacy, Changde Vocational Technical College , Changde, Hunan 415000, China.
Xia-Yu
XY
Zhou
Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research (Ministry of Education of China), College of Chemistry and Chemical Engineering, Hunan Normal University , Changsha, Hunan 410081, China.
Chunying
C
Rong
Beijing Kein Research Center for Natural Sciences , Beijing 100022, P. R. China.
Tian
T
Lu
State Key Laboratory of Applied Organic Chemistry, Key Laboratory of Nonferrous Metal Chemistry and Resources Utilization of Gansu Province, College of Chemistry and Chemical Engineering, Lanzhou University , 222 South Tianshui Road, 730000 Lanzhou, P. R. China.
Panpan
P
Zhou
Research Computing Center, University of North Carolina , Chapel Hill, North Carolina 27599-3420, United States.
Shubin
S
Liu