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Title: Explicitly correlated extracule densities for two-electron atoms

Abstract

The spherical average d(R) of the electronic extracule density E(R) is the probability density function of finding the center-of-mass radius {vert_bar}r{sub j} + r{sub k}{vert_bar}/2 of any two electrons j and k to be R. For a particular class of correlated wave functions which explicitly include r{sub 12} terms, a method is presented to obtain the extracule density d(R). The method is applied to the ground-state helium atom and its isoelectronic analogs described by highly accurate Kionshita wave functions; also near-exact extracule densities d(R), their moments {l_angle}R{sup n}{r_angle} with n = {minus}2 to +4, and electron-electron counterbalance densities d(0) are determined. Comparison of the correlated results with the corresponding Hartree-Fock values shows that the electron correlation shifts the extracule density d(R) from a small to a large R region. Different roles of the radial and angular correlation contributions are also clarified in the electron correlation.

Authors:
;  [1]
  1. Muroran Inst. of Tech., Hokkaido (Japan). Dept. of Applied Chemistry
Publication Date:
OSTI Identifier:
687546
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 74; Journal Issue: 5; Other Information: PBD: 15 Sep 1999
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; ATOMS; ELECTRONIC STRUCTURE; WAVE FUNCTIONS; HELIUM; GROUND STATES; ISOELECTRONIC ATOMS; CORRELATIONS; ELECTRON PAIRS

Citation Formats

Koga, Toshikatsu, and Matsuyama, Hisashi. Explicitly correlated extracule densities for two-electron atoms. United States: N. p., 1999. Web. doi:10.1002/(SICI)1097-461X(1999)74:5<455::AID-QUA3>3.0.CO;2-O.
Koga, Toshikatsu, & Matsuyama, Hisashi. Explicitly correlated extracule densities for two-electron atoms. United States. doi:10.1002/(SICI)1097-461X(1999)74:5<455::AID-QUA3>3.0.CO;2-O.
Koga, Toshikatsu, and Matsuyama, Hisashi. Wed . "Explicitly correlated extracule densities for two-electron atoms". United States. doi:10.1002/(SICI)1097-461X(1999)74:5<455::AID-QUA3>3.0.CO;2-O.
@article{osti_687546,
title = {Explicitly correlated extracule densities for two-electron atoms},
author = {Koga, Toshikatsu and Matsuyama, Hisashi},
abstractNote = {The spherical average d(R) of the electronic extracule density E(R) is the probability density function of finding the center-of-mass radius {vert_bar}r{sub j} + r{sub k}{vert_bar}/2 of any two electrons j and k to be R. For a particular class of correlated wave functions which explicitly include r{sub 12} terms, a method is presented to obtain the extracule density d(R). The method is applied to the ground-state helium atom and its isoelectronic analogs described by highly accurate Kionshita wave functions; also near-exact extracule densities d(R), their moments {l_angle}R{sup n}{r_angle} with n = {minus}2 to +4, and electron-electron counterbalance densities d(0) are determined. Comparison of the correlated results with the corresponding Hartree-Fock values shows that the electron correlation shifts the extracule density d(R) from a small to a large R region. Different roles of the radial and angular correlation contributions are also clarified in the electron correlation.},
doi = {10.1002/(SICI)1097-461X(1999)74:5<455::AID-QUA3>3.0.CO;2-O},
journal = {International Journal of Quantum Chemistry},
number = 5,
volume = 74,
place = {United States},
year = {1999},
month = {9}
}