Electron affinities of alkaline-earth and actinide elements calculated with the local-spin-density-functional theory
- 1 July 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 40 (1) , 28-34
- https://doi.org/10.1103/physreva.40.28
Abstract
The generalized exchange local-spin-density-functional theory with self-interaction correction and correction of the statistical exchange potential was used to calculate the electron affinities of alkaline-earth and actinide elements. The effect of relativistic correction by the mass velocity and Darwin terms and correlation correction on the electron affinities is discussed. The calculation of the negative ions shows that, although the correlation correction to the potential is very small, it is essential for obtaining converged values for most of the negative ions. The calculated results predict stable negative ions for the alkaline-earth elements Ca, Sr, Ba, and Ra, supporting the calculations of Vosko et al. [Phys. Rev. A 39, 446 (1989)] and Fischer [Phys. Rev. Lett. 59, 2263 (1987); Phys. Rev. A 39, 963 (1989)]. Estimated electron affinities for the actinide elements are given.Keywords
This publication has 35 references indexed in Scilit:
- Effect of the correlation correction on the ionization potential and electron affinity in atomsPhysical Review A, 1989
- Application of the generalized-exchange local-spin-density-functional theory: Negative ionsPhysical Review A, 1988
- Binding Energies in Atomic Negative Ions: IIJournal of Physical and Chemical Reference Data, 1985
- Basis set and electron correlation effects on the electron affinities of first row atomsThe Journal of Chemical Physics, 1985
- Instability of stable negative ions in the Xα method or other local density functional schemesChemical Physics Letters, 1978
- First ionisation potentials of atoms obtained with local-density schemesJournal of Physics B: Atomic and Molecular Physics, 1978
- Failure of the local exchange approximation in the evaluation of theground statePhysical Review B, 1977
- Binding energies in atomic negative ionsJournal of Physical and Chemical Reference Data, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Inhomogeneous Electron GasPhysical Review B, 1964