Molecular anions: The ground and excited states of LiF

1 February 1980

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 72 (3) , 1536-1542
https://doi.org/10.1063/1.439380

Abstract

Ab initio single configuration self‐consistent‐field calculations have been carried out for the electronic states of LiF⁻ arising from the Li(²S)+F⁻(¹S) and Li(²P)+F⁻(¹S) asymptotes. The ²Σ⁺ ground state is found to be stable by 0.35 eV with respect to detachment to form LiF(¹Σ)+e⁻. The excited ²Σ⁺ and ²Π states are unstable and lie in the continuum of the ¹Σ⁺ neutral. However, stabilized SCF solutions for the excited states have been obtained in an energetic region in which electron scattering resonances have recently been predicted. The possible basis set dependence of this result is discussed. The LiF⁻ states are compared to a lithium atom polarized by a point negative charge.

Keywords

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