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Title: Two-parameter partially correlated ground-state electron density of some light spherical atoms from Hartree-Fock theory with nonintegral nuclear charge

Abstract

Partially correlated ground-state electron densities for some spherical light atoms are calculated, into which nonrelativistic ionization potentials represent essential input data. The nuclear cusp condition of Kato is satisfied precisely. The basic theoretical starting point, however, is Hartree-Fock (HF) theory for the N electrons under consideration but with nonintegral nuclear charge Z{sup '} slightly different from the atomic number Z (=N). This HF density is scaled with a parameter {lambda}, near to unity, to preserve normalization. Finally, some tests are performed on the densities for the atoms Ne and Ar, as well as for Be and Mg.

Authors:
; ;  [1];  [2];  [3];  [4]
  1. Departamento de Fisica, Universidad de Burgos, C/ Villadiego s/n, E-09001 Burgos (Spain)
  2. (RUCA), 171 Groenenborgerlaan, B-2020 Antwerp (Belgium)
  3. (United Kingdom)
  4. (Spain)
Publication Date:
OSTI Identifier:
20982510
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. A; Journal Volume: 75; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.75.052502; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ARGON; ATOMIC NUMBER; ATOMS; BERYLLIUM; ELECTRON DENSITY; GROUND STATES; HARTREE-FOCK METHOD; IONIZATION POTENTIAL; MAGNESIUM; NEON; SPHERICAL CONFIGURATION

Citation Formats

Cordero, Nicolas A., March, Norman H., Alonso, Julio A., Department of Physics, University of Antwerp, Oxford University, Oxford, England, and Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, E-47011 Valladolid. Two-parameter partially correlated ground-state electron density of some light spherical atoms from Hartree-Fock theory with nonintegral nuclear charge. United States: N. p., 2007. Web. doi:10.1103/PHYSREVA.75.052502.
Cordero, Nicolas A., March, Norman H., Alonso, Julio A., Department of Physics, University of Antwerp, Oxford University, Oxford, England, & Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, E-47011 Valladolid. Two-parameter partially correlated ground-state electron density of some light spherical atoms from Hartree-Fock theory with nonintegral nuclear charge. United States. doi:10.1103/PHYSREVA.75.052502.
Cordero, Nicolas A., March, Norman H., Alonso, Julio A., Department of Physics, University of Antwerp, Oxford University, Oxford, England, and Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, E-47011 Valladolid. Tue . "Two-parameter partially correlated ground-state electron density of some light spherical atoms from Hartree-Fock theory with nonintegral nuclear charge". United States. doi:10.1103/PHYSREVA.75.052502.
@article{osti_20982510,
title = {Two-parameter partially correlated ground-state electron density of some light spherical atoms from Hartree-Fock theory with nonintegral nuclear charge},
author = {Cordero, Nicolas A. and March, Norman H. and Alonso, Julio A. and Department of Physics, University of Antwerp and Oxford University, Oxford, England and Departamento de Fisica Teorica, Atomica y Optica, Universidad de Valladolid, E-47011 Valladolid},
abstractNote = {Partially correlated ground-state electron densities for some spherical light atoms are calculated, into which nonrelativistic ionization potentials represent essential input data. The nuclear cusp condition of Kato is satisfied precisely. The basic theoretical starting point, however, is Hartree-Fock (HF) theory for the N electrons under consideration but with nonintegral nuclear charge Z{sup '} slightly different from the atomic number Z (=N). This HF density is scaled with a parameter {lambda}, near to unity, to preserve normalization. Finally, some tests are performed on the densities for the atoms Ne and Ar, as well as for Be and Mg.},
doi = {10.1103/PHYSREVA.75.052502},
journal = {Physical Review. A},
number = 5,
volume = 75,
place = {United States},
year = {Tue May 15 00:00:00 EDT 2007},
month = {Tue May 15 00:00:00 EDT 2007}
}
  • Rigorous definitions of the atomic Fukui indices, based on the topological theory of atoms in molecules, are proposed. Spin contributions to the electron density responses to electron detachment/attachment are quantified with the intra- and interspin indices. The atomic Fukui indices are calculated within five different levels of approximation for a series of six oxygen-containing molecules. Results of these test calculations suggest that in order to obtain reliable estimates of the indices at least the ROHF level of theory has to be employed.
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