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Theoretical study of atoms by the electronic kinetic energy density and stress tensor density
Authors:Hiroo Nozaki  Kazuhide Ichikawa  Akitomo Tachibana
Institution:Department of Micro Engineering, Kyoto University, Kyoto, Japan
Abstract:The electronic structure of atoms in the first, second, and third periods were analyzed using the electronic kinetic energy density and stress tensor density, which are local quantities motivated by quantum field theoretic consideration, specifically the rigged quantum electrodynamics. The zero surfaces of the electronic kinetic energy density, which are called as the electronic interfaces, of the atoms were computed. It was found that their sizes exhibited clear periodicity and were comparable to the conventional atomic and ionic radii. The electronic stress tensor density and its divergence, tension density, of the atoms, were also computed and how their electronic structures were characterized by them was discussed. © 2016 Wiley Periodicals, Inc.
Keywords:atoms  kinetic energy density  stress tensor density  tension density  core‐valence partitioning
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