NOTE ON THE VARIATION STEP IN THE ITERATION-VARIATION APPROACH - ILLUSTRATION ON THE HYDROGEN-ATOM

Citation
J. Delhalle et J. Cizek, NOTE ON THE VARIATION STEP IN THE ITERATION-VARIATION APPROACH - ILLUSTRATION ON THE HYDROGEN-ATOM, International journal of quantum chemistry, 56(1), 1995, pp. 9-17
Citations number
33
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
56
Issue
1
Year of publication
1995
Pages
9 - 17
Database
ISI
SICI code
0020-7608(1995)56:1<9:NOTVSI>2.0.ZU;2-G
Abstract
An analysis of the analytical properties of the first iterate of the i teration-variation approach applied to small Gaussian expansions is re ported in the case of the hydrogen atom. The first iterates embody imp ortant qualitative improvements such as a cusp near the origin and bet ter asymptotic decay at large values of r. Actual values, of the prope rties depend on the quality of the initial functions in such a way tha t for very small Gaussian expansions the variation step is necessary. (C) 1995 John Wiley and Sons, Inc.