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Explicitly correlated extracule densities for two-electron atoms

✍ Scribed by Toshikatsu Koga; Hisashi Matsuyama

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 211 KB
Volume: 74
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)74:5<455::aid-qua3>3.0.co;2-o

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✦ Synopsis

The spherical average d R of the electronic extracule density E R is the < < probability density function of finding the center-of-mass radius r q r r2 of any two j k electrons j and k to be R. For a particular class of correlated wave functions which Ž . explicitly include r terms, a method is presented to obtain the extracule density d R .

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The method is applied to the ground-state helium atom and its isoelectronic analogs described by highly accurate Kinoshita wave functions; also near-exact extracule densities Ž .

² n : d R , their moments R with n s y2 to q4, and electron᎐electron counterbalance Ž . densities d 0 are determined. Comparison of the correlated results with the corresponding Ž . 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.

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