Title
Local energy equation for two-electron atoms and relation between kinetic energy and electron densities Local energy equation for two-electron atoms and relation between kinetic energy and electron densities
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
118(2003) :15 , p. 6846-6851
ISSN
0021-9606
ISI
000181945200015
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
In early work, Dawson and March [J. Chem. Phys. 81, 5850 (1984)] proposed a local energy method for treating both Hartree-Fock and correlated electron theory. Here, an exactly solvable model two-electron atom with pure harmonic interactions is treated in its ground state in the above context. A functional relation between the kinetic energy density t(r) at the origin r=0 and the electron density rho(r) at the same point then emerges. The same approach is applied to the Hookean atom, in which the two electrons repel with Coulombic energy e(2)/r(12), with r(12) the interelectronic separation, but are still harmonically confined. Again the kinetic energy density t(r) is the focal point, but now generalization away from r=0 is also effected. Finally, brief comments are added about He-like atomic ions in the limit of large atomic number. (C) 2003 American Institute of Physics.
E-info
https://repository.uantwerpen.be/docman/iruaauth/e1f640/5516682.pdf
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