2007/01/25 by A. Borgoo, M. Godefroid, P. Indelicato +3 · 1 citation
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum Mechanics and Non-Hermitian Physics #Thermodynamic and Structural Properties of Metals and Alloys #physics.atom-ph
paper · pdf · doi:10.1063/1.2428295
published as Journal of Chemical Physics 126 (28/01/2007) 044102
openalex publication_date 2007/01/25 · arxiv created 2007/03/18 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
A novel quantum similarity measure (QSM) is constructed based on concepts from information theory. In an application of QSM to atoms, the new QSM and its corresponding quantum similarity index (QSI) are evaluated throughout the periodic table, using the atomic electron densities and shape functions calculated in the Hartree-Fock approximation. The periodicity of Mendeleev's table is regained for the first time through the evaluation of a QSM. Evaluation of the information theory based QSI demonstrates, however, that the patterns of periodicity are lost due to the renormalization of the QSM, yielding chemically less appealing results for the QSI. A comparison of the information content of a given atom on top of a group with the information content of the elements in the subsequent rows reveals another periodicity pattern. Relativistic effects on the electronic density functions of atoms are investigated. Their importance is quantified in a QSI study by comparing for each atom, the density functions evaluated in the Hartree-Fock and Dirac-Fock approximations. The smooth decreasing of the relevant QSI along the periodic table illustrates in a quantitative way the increase of relativistic corrections with the nuclear charge.