FACTORED WAVE-FUNCTION FOR BOUND S-TYPE STATES OF 2-ELECTRON ATOMIC SYSTEMS

Citation
E. Buendia et al., FACTORED WAVE-FUNCTION FOR BOUND S-TYPE STATES OF 2-ELECTRON ATOMIC SYSTEMS, International journal of quantum chemistry, 68(6), 1998, pp. 405-413
Citations number
34
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
68
Issue
6
Year of publication
1998
Pages
405 - 413
Database
ISI
SICI code
0020-7608(1998)68:6<405:FWFBSS>2.0.ZU;2-P
Abstract
A simple and accurate variational wave function in which the dependenc e in the interelectronic distance is factored is proposed to describe S-type states of two-electron atomic systems. We introduce a parameter ization which generalizes the previous ones used in this same framewor k and which allows us to obtain in a simple way the wave function of b oth symmetric and antisymmetric excited states. We performed a systema tic analysis of some exact properties such as the virial theorem and t he cusp conditions and a study of both the one- and two-body densities . Finally, a comparison among the different correlation functions for these states was performed for helium. (C) 1998 John Wiley & Sons, Inc .