Electron Density as Carrier of Information
作者： Roman F. Nalewajski
DOI: 10.1007/978-3-642-20180-6_10
关键词: Chemical bond 、 Electron 、 Chemical physics 、 Kinetic energy 、 Valence (chemistry) 、 Molecule 、 Electron localization function 、 Fisher information 、 Electron density 、 Materials science
摘要: The information densities of electronic ground-state distributions are used as local probes the chemical bonds in molecules. entropy-deficiency and entropy-displacement relative to promolecular electron density identify effects due formation bond. They reflect typical atom-promotion (polarization) charge-transfer processes. nonadditive contributions molecular Fisher (kinetic energy) electrons investigated MO AO resolution levels. former gives rise Electron Localization Function, while latter is define Contra-gradience criterion for locating bonding regions Illustrative applications atomic/molecular systems presented discussed. seen quite adequately system pattern valence state bonded atoms environment, accordance with intuitive expectations.
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