|
Title
|
|
|
|
Local energy equation for two-electron atoms and relation between kinetic energy and electron densities
| |
|
Author
|
|
|
|
| |
|
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. |
| |
|
Language
|
|
|
|
English
| |
|
Source (journal)
|
|
|
|
The journal of chemical physics. - New York, N.Y.
| |
|
Publication
|
|
|
|
New York, N.Y.
:
2003
| |
|
ISSN
|
|
|
|
0021-9606
| |
|
Volume/pages
|
|
|
|
118
:15
(2003)
, p. 6846-6851
| |
|
ISI
|
|
|
|
000181945200015
| |
|
Full text (Publisher's DOI)
|
|
|
|
| |
|
Full text (publisher's version - intranet only)
|
|
|
|
| |
|