dorsal/arxiv
View SchemaA Quantum Similarity Study of Atomic Density Functions: Insights from Information Theory and the Role of Relativistic Effects
| Authors | A. Borgoo, M. Godefroid, Paul Indelicato, F. De Proft, P. Geerlings |
|---|---|
| Categories | |
| ArXiv ID | physics/0703178 |
| URL | https://arxiv.org/abs/physics/0703178 |
| DOI | 10.1063/1.2428295 |
| Journal | Journal of Chemical Physics 126 (28/01/2007) 044102 |
Abstract
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.
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"abstract": "A novel quantum similarity measure (QSM) is constructed based on concepts\nfrom information theory. In an application of QSM to atoms, the new QSM and its\ncorresponding quantum similarity index (QSI) are evaluated throughout the\nperiodic table, using the atomic electron densities and shape functions\ncalculated in the Hartree-Fock approximation. The periodicity of Mendeleev\u0027s\ntable is regained for the first time through the evaluation of a QSM.\nEvaluation of the information theory based QSI demonstrates, however, that the\npatterns of periodicity are lost due to the renormalization of the QSM,\nyielding chemically less appealing results for the QSI. A comparison of the\ninformation content of a given atom on top of a group with the information\ncontent of the elements in the subsequent rows reveals another periodicity\npattern. Relativistic effects on the electronic density functions of atoms are\ninvestigated. Their importance is quantified in a QSI study by comparing for\neach atom, the density functions evaluated in the Hartree-Fock and Dirac-Fock\napproximations. The smooth decreasing of the relevant QSI along the periodic\ntable illustrates in a quantitative way the increase of relativistic\ncorrections with the nuclear charge.",
"arxiv_id": "physics/0703178",
"authors": [
"A. Borgoo",
"M. Godefroid",
"Paul Indelicato",
"F. De Proft",
"P. Geerlings"
],
"categories": [
"physics.atom-ph"
],
"doi": "10.1063/1.2428295",
"journal_ref": "Journal of Chemical Physics 126 (28/01/2007) 044102",
"title": "A Quantum Similarity Study of Atomic Density Functions: Insights from Information Theory and the Role of Relativistic Effects",
"url": "https://arxiv.org/abs/physics/0703178"
},
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