Abstract
Abstract 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 second‐and 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 in determination of the spd ‐MPs.
Keywords
ChemistryValence (chemistry)Valence electronAtomic physicsCore electronTransition metalElectronAtomic orbitalMetalPhysicsQuantum mechanicsCatalysis
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Publication Info
- Year
- 1987
- Type
- article
- Volume
- 8
- Issue
- 3
- Pages
- 256-264
- Citations
- 112
- Access
- Closed
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Cite This
Yoshiko Sakai,
Eisaku Miyoshi,
Mariusz Kłobukowski
et al.
(1987).
Model potentials for molecular calculations. II. The <i>spd</i>‐MP set for transition metal atoms Sc through Hg.
Journal of Computational Chemistry
, 8
(3)
, 256-264.
https://doi.org/10.1002/jcc.540080305
Identifiers
- DOI
- 10.1002/jcc.540080305