Electron affinities for rare gases and some actinides from local-spin-density-functional theory
Abstract
The negative ions of the rare gases (He, Ne, Ar, Kr, Xe, and Rn) and some actinides (Pu, Am, Bk, Cf, and Es) have been calculated self-consistently by the generalized exchange local-spin-density-functional theory with self-interaction correction and correlation. The electron affinities were obtained as the differences between the statistical total energies of the negative ions and neutral atoms; the electron affinities were positive around several millirydbergs. Consequently, the negative ions are predicted stable for the rare gases and actinides.
- Authors:
-
- Theoretical Chemistry Group, Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, Quebec, Canada H3A2K6 (CA)
- Publication Date:
- OSTI Identifier:
- 7163703
- Resource Type:
- Journal Article
- Journal Name:
- Physical Review (Section) A: General Physics; (USA)
- Additional Journal Information:
- Journal Volume: 40:11; Journal ID: ISSN 0556-2791
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; AMERICIUM; AFFINITY; BERKELIUM; CALIFORNIUM; EINSTEINIUM; PLUTONIUM; RARE GASES; ANIONS; ATOMIC IONS; ELECTRONIC STRUCTURE; STABILITY; ACTINIDES; CHARGED PARTICLES; ELEMENTS; FLUIDS; GASES; IONS; METALS; NONMETALS; TRANSPLUTONIUM ELEMENTS; TRANSURANIUM ELEMENTS; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
Citation Formats
Guo, Y, Wrinn, M C, and Whitehead, M A. Electron affinities for rare gases and some actinides from local-spin-density-functional theory. United States: N. p., 1989.
Web. doi:10.1103/PhysRevA.40.6685.
Guo, Y, Wrinn, M C, & Whitehead, M A. Electron affinities for rare gases and some actinides from local-spin-density-functional theory. United States. https://doi.org/10.1103/PhysRevA.40.6685
Guo, Y, Wrinn, M C, and Whitehead, M A. 1989.
"Electron affinities for rare gases and some actinides from local-spin-density-functional theory". United States. https://doi.org/10.1103/PhysRevA.40.6685.
@article{osti_7163703,
title = {Electron affinities for rare gases and some actinides from local-spin-density-functional theory},
author = {Guo, Y and Wrinn, M C and Whitehead, M A},
abstractNote = {The negative ions of the rare gases (He, Ne, Ar, Kr, Xe, and Rn) and some actinides (Pu, Am, Bk, Cf, and Es) have been calculated self-consistently by the generalized exchange local-spin-density-functional theory with self-interaction correction and correlation. The electron affinities were obtained as the differences between the statistical total energies of the negative ions and neutral atoms; the electron affinities were positive around several millirydbergs. Consequently, the negative ions are predicted stable for the rare gases and actinides.},
doi = {10.1103/PhysRevA.40.6685},
url = {https://www.osti.gov/biblio/7163703},
journal = {Physical Review (Section) A: General Physics; (USA)},
issn = {0556-2791},
number = ,
volume = 40:11,
place = {United States},
year = {Fri Dec 01 00:00:00 EST 1989},
month = {Fri Dec 01 00:00:00 EST 1989}
}
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