Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra
Small-core ten-valence electron energy-consistent scalar- and two-component relativistic pseudopotentials for the alkaline-earth elements from Ca to Ra are presented. The accuracy and reliability of these pseudopotentials are discussed in terms of their ability to reproduce all-electron calculated and experimental dipole polarizabilities and ionization potentials.
- Publisher
- AMER INST PHYSICS
- Issue Date
- 2006
- Language
- English
- Article Type
- Article
- Keywords
SPIN-ORBIT OPERATORS; CONVERGENT BASIS-SETS; CLOSED-SHELL ATOMS; EFFECTIVE POTENTIALS; POLARIZABILITIES; APPROXIMATION; METAL; CONSTANTS; ELECTRONS; SYSTEMS
- Citation
JOURNAL OF CHEMICAL PHYSICS, v.124, no.3
- ISSN
- 0021-9606
- Appears in Collection
- RIMS Journal Papers
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- There are no files associated with this item.
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