AB INITIO CALCULATION OF ELECTRON AFFINITY: $C_{2}$ AND $C_{2}{^{-}}$
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Date
1979
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Ohio State University
Abstract
Ab Initio Hartree-Fock (HF) and Configuration Interaction (CI) methods have been applied to the calculation of the electron affinity of diatomic carbon $C_{2}$. We used a large atomic basis set of Slater functions and an extended configuration basis. Because of the $2\sigma - 3\sigma$ near degeneracy effect, the correlation correction is greater in $C_{2}$ than in $C_{2}{^{-}}$, and HF overestimates the electron affinity. We investigated the effect of higher-than-doubles excitations, and draw some conclusions regarding computation of electron affinity.
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