Calculated electron affinities of the elements

Lee A. Cole and J. P. Perdew
Phys. Rev. A 25, 1265 – Published 1 March 1982
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Abstract

The extra-electron binding energies of the ground-state monatomic negative ions with Z<86 are calculated using the self-interaction correction (SIC) to the local spin-density approximation (LSD) for exchange and correlation. The results agree reasonably with experiment, and the errors reflect the familiar "interconfigurational energy error" common to LSD and SIC. Some of the rare earths, e.g., Ce and possibly Gd, are predicted to form stable negative ions. In addition we have the following: (1) Relativistic (other than spin-orbit) contributions to the electron affinities are included and discussed. In Au the relativistic effects boost the calculated affinity from 1.5 to 2.5 eV. (2) The doubly negative ions O2 and Te2 are predicted to have no stable ground state. (3) Electron affinities are calculated for a few excited atomic states. (4) The calculated ground-state densities n(r) of all the neutral atoms and negative ions are monotonically decreasing functions of r. (5) Corrections to the random-phase-approximation electron-gas correlation energy are shown to cancel out of SIC calculations for atoms.

  • Received 25 August 1981

DOI:https://doi.org/10.1103/PhysRevA.25.1265

©1982 American Physical Society

Authors & Affiliations

Lee A. Cole* and J. P. Perdew

  • Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118

  • *Present address: Solar Energy Research Institute, Golden, Colorado 80401.

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Vol. 25, Iss. 3 — March 1982

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