Original scientific paper

Stability of Doubly-Charged Negative Ions of Atoms in the Density-Functional Theory

Yufei Guo ; Theoretical Chemistry Group, Department of Chemistry, McGill University, 801 Sherbrooke Street West, Montreal, Quebec, Canada, H3A 2K6
Michael A. Whitehead ; Department of Theoretical Chemistry, Oxford University, 5, South Parks Road, Oxford 0X1 3UB, England, United Kingdom

Abstract

A Watson sphere removed to infinity is used to calculate, doubly charged negative ions of the atoms B, C, N, O, Al, Si, P, and S by the electron-correlation and self-interaction corrected generalized exchange local-spin-den- sity functional theory. These second electron affinities are compared to other theoretical calculations and show the doubly charged negative ions of these atoms to be unstable even when the Watson sphere radius is made infinite by an algebraic equation, but less unstable than in ionic crystals.

Keywords

Hrčak ID:

137337

URI

https://hrcak.srce.hr/137337

Publication date:

15.10.1991.

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