Model potentials for molecular calculations. II. The spd-MP set for transition metal atoms Sc through Hg
✍ Scribed by Yoshiko Sakai; Eisaku Miyoshi; Mariusz Klobukowski; Sigeru Huzinaga
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 652 KB
- Volume
- 8
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Model potential parameters and valence orbitals were generated for the transition metal atoms Sc through Hg. They are named the spd-MPs and are supplementary to the sd-MPs presented in the preceding article. The outermost core np electrons were treated explicitly together with valence nd and
(n + 1)s electrons, and the remaining electrons were replaced by a model potential. The model potential parameters and valence orbitals were determined in the same way as the sd-MPs. Major relativistic effects (via the mass velocity and Darwin terms) were also incorporated in the spd-MPs for the secondand third-row transition metal atoms. The results of numerical nonrelativistic Hartree-Fock (HF) calculations for the first-row transition metal atoms and of the quasirelativistic HF calculations with Cowan and Griffin's method for the second-row and third-row transition metal atoms were used as reference data \n determination of the spd-MPs.