One- and two-body densities for the beryllium isoelectronic series

Citation
Fj. Galvez et al., One- and two-body densities for the beryllium isoelectronic series, J CHEM PHYS, 111(24), 1999, pp. 10903-10909
Citations number
38
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
111
Issue
24
Year of publication
1999
Pages
10903 - 10909
Database
ISI
SICI code
0021-9606(199912)111:24<10903:OATDFT>2.0.ZU;2-R
Abstract
One- and two-body densities in position space have been calculated for the atomic beryllium isoelectronic series starting from explicitly correlated m ultideterminant wave functions. The effects of electronic correlations have been systematically studied by comparing the correlated results with the c orresponding Hartree-Fock ones. Some expectation values such as <delta(r)>, < r(n)>, <delta(r(12))>, < r(12)(n)>, <delta(R)>, and < R-n>, where r, r(1 2), and R stand for the electron-nucleus, interelectronic, and two electron center of mass coordinates, respectively, have been obtained. All the calc ulations have been carried out by using the Monte Carlo algorithm. (C) 1999 American Institute of Physics. [S0021-9606(99)30448-7].