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

摘要

Small- and medium-core pseudopotentials representing [Ar]3d(10)- and [Kr]-like cores, respectively, have been adjusted for the In atom, supplementing 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 against 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 American Institute of Physics. [References: 42]