THE ACCURACY OF THE PSEUDOPOTENTIAL APPROXIMATION .2. A COMPARISON OFVARIOUS CORE SIZES FOR INDIUM PSEUDOPOTENTIALS IN CALCULATIONS FOR SPECTROSCOPIC CONSTANTS OF INH, INF, AND INCL

Authors
LEININGER T NICKLASS A STOLL H DOLG M SCHWERDTFEGER P
Citation
T. Leininger et al., THE ACCURACY OF THE PSEUDOPOTENTIAL APPROXIMATION .2. A COMPARISON OFVARIOUS CORE SIZES FOR INDIUM PSEUDOPOTENTIALS IN CALCULATIONS FOR SPECTROSCOPIC CONSTANTS OF INH, INF, AND INCL, The Journal of chemical physics, 105(3), 1996, pp. 1052-1059
Citations number
42
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
105
Issue
3
Year of publication
1996
Pages
1052 - 1059
Database
ISI
SICI code
0021-9606(1996)105:3<1052:TAOTPA>2.0.ZU;2-N
Abstract
Small- and medium-core pseudopotentials representing [Ar]3d(10)- and [ Kr]-like cores, respectively, have been adjusted for the In atom, supp lementing the energy-consistent three-valence-electron large-core ([Kr ]4d(10) core) pseudopotential of the Stuttgart group. The performance of these potentials is tested against those of other groups and agains t experiment, in calculations for the ground-state potential curves of InH, InF, and InCl, both at the self-consistant-field and correlated levels. The role of the core size is discussed, and systematic errors of large- and medium-core pseudopotentials are analyzed. (C) 1996 Amer ican Institute of Physics.