ISSN:
0020-7608
Keywords:
S-states of two electron atoms
;
correlated basis function
;
factored wave functions
;
one- and two-body densities
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A simple and accurate variational wave function in which the dependence in the interelectronic distance is factored is proposed to describe S-type states of two-electron atomic systems. We introduce a parameterization which generalizes the previous ones used in this same framework and which allows us to obtain in a simple way the wave function of both symmetric and antisymmetric excited states. We performed a systematic analysis of some exact properties such as the virial theorem and the 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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 405-413, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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