Theoretical study of atoms by the electronic kinetic energy density and stress tensor density

• Published in: International journal of quantum chemistry Vol. 116; no. 7; pp. 504 - 514
• Main Authors: Nozaki, Hiroo, Ichikawa, Kazuhide, Tachibana, Akitomo
• Format: Journal Article
• Language: English
• Published: Hoboken Blackwell Publishing Ltd 05-04-2016; Wiley Subscription Services, Inc
• Subjects: atoms; Chemistry; core-valence partitioning; kinetic energy density; Physical chemistry; Quantum physics; stress tensor density; tension density
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.25073

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.
Atoms are analyzed by the electronic kinetic energy density and stress tensor density, which are defined through quantum field theoretic consideration. Atoms are quantum objects and there is no single way to define their boundary surfaces. A new definition, using the zero surface of the electronic kinetic energy density, is investigated here. The stress tensor, which in general describes a pattern of internal forces of matter, is used to characterize the atoms.