Journal article
Information theoretic properties from the quantum theory of atoms in molecules
Abstract
Information theoretic atomic properties within the quantum theory of atoms in molecules (QTAIM) are discussed. The fate of the dimensions of the electron density inserted into the logarithm of Shannon’s entropy is examined. It is shown that referencing the atomic missing information function to the corresponding uniform electron gas captures most of the size-dependence and converts the non-transferable atomic missing information into a …
Authors
Matta CF; Sichinga M; Ayers PW
Journal
Chemical Physics Letters, Vol. 514, No. 4-6, pp. 379–383
Publisher
Elsevier
Publication Date
October 2011
DOI
10.1016/j.cplett.2011.08.072
ISSN
0009-2614