Momentum space densities for the beryllium isoelectronic series

Citation
Fj. Galvez et al., Momentum space densities for the beryllium isoelectronic series, J CHEM PHYS, 113(19), 2000, pp. 8631-8636
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
19
Year of publication
2000
Pages
8631 - 8636
Database
ISI
SICI code
0021-9606(20001115)113:19<8631:MSDFTB>2.0.ZU;2-R
Abstract
One- and two-body densities in momentum 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>(*) over bar *((p) over right arrow)], [p(n)], [delta>(*) over bar *((p) over r ight arrow (12))], [p(12)(n)], [delta>(*) over bar *((P) over right arrow)] , and [P-n], where (p) over right arrow, (p) over right arrow (12), and (P) over right arrow stand for the electron-nucleus, interelectronic, and two- electron center-of-mass momentum coordinates, respectively, and the angular correlation coefficient have been obtained. All the calculations have been carried out by using the Monte Carlo algorithm. (C) 2000 American Institut e of Physics. [S0021-9606(00)31042-X].