Model potentials suitable for calculations with Slater-type basis for Sc through Zn

Journal Article · Sat Mar 01 04:00:00 EST 1986 · J. Solid State Chem.; (United States)

OSTI ID:5816404

Luana, V; Barandiaran, Z; Pueyo, L

Model potentials appropriate for molecular calculations with Slater-type (ST) basis sets have been generated for the first-row transition-metal atoms. Two sets of model potentials are presented. The first one has been optimized using standard 2 zeta ST basis sets. The second is consistent with a reduced ST basis set. The reduced bases have been obtained by means of a new algorithm, whose results are compared to those found with the method of Y. Sakai and S. Huzinaga. The comparison shows that the new approach leads to significant improvements in the overall results. Two different valence shells have been investigated, one formed by the 3s, 3p, 3d, and 4s AOs (SPDS), and the other one formed by the 3d and 4s AOs (DS). The model potentials presented here describe these valence shells in good agreement with the all-electron calculations taken as reference, the SPDS calculations being uniformly more accurate. Special attention has been paid to the transferability of the model potentials to electronic states with different orbital occupation. It is shown that the reported potentials have a wide transferability of this sort, being thus suitable for calculating the electronic structure of transition-metal compounds with STO 2 zeta quality. 58 references, 3 figures, 12 tables.

• Research Organization: Universidad de Oviedo, Spain
• OSTI ID: 5816404
• Journal Information: J. Solid State Chem.; (United States), Journal Name: J. Solid State Chem.; (United States) Vol. 61:3; ISSN JSSCB
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CHROMIUM
COBALT
COPPER
DATA
ELEMENTS
INFORMATION
IRON
MANGANESE
MATHEMATICAL MODELS
METALS
NICKEL
NUMERICAL DATA
POTENTIALS
SCANDIUM
SLATER METHOD
THEORETICAL DATA
TITANIUM
TRANSITION ELEMENTS
VALENCE
VANADIUM
ZINC