Ab initio determination of accurate electron affinities of B, C, O, and F

Abstract

Large-basis-set multireference singly and doubly excited configuration-interaction calculations give electron affinities (EAs) 0.278, 1.264, 1.454, and 3.363 eV for atoms B, C, O, and F, in excellent agreement with observed values 0.28, 1.268, 1.462, and 3.399 eV. The study relies on systematic expansion of reference space and curves of energy versus weight of reference configurations to obtain EAs within 0.01 eV of the full configuration-interaction limit for the chosen basis. © 1991 The American Physical Society.