TITLE

One-electron and electron pair densities of first-row hydrides in momentum space

AUTHOR(S)
Wang, Jiahu; Smith, Vedene H.
PUB. DATE
December 1993
SOURCE
Journal of Chemical Physics;12/15/1993, Vol. 99 Issue 12, p9745
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The one-electron density, and intracule (relative motion p=p1-p2) and extracule [center of electron mass P=1/2(p1+p2)] pair densities for the first-row hydrides (LiH–FH) in their ground states have been calculated from both self-consistent-field (SCF) and configuration interaction (CI) wave functions. For each molecule, the anisotropic, radial, and projected one-electron and pair densities along (longitudinal) and perpendicular (transverse) to the molecular axis are displayed and analyzed. The moments of the one-electron and pair distributions in momentum space are also discussed. The effect of electron correlation on these momentum densities and moments have been studied.
ACCESSION #
7629428

 

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