Ab initiodetermination of accurate electron affinities of B, C, O, and F
- 4 March 1991
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 66 (9) , 1157-1160
- https://doi.org/10.1103/physrevlett.66.1157
Abstract
Large-basis-set multireference singly and doubly excited configuration-interaction calculations give electron affinities (EA’s) 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 EA’s within 0.01 eV of the full configuration-interaction limit for the chosen basis.Keywords
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