MCSCF pseudopotential calculations for the alkali hydrides and their anions

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Abstract
Multiconfiguration self‐consistent‐field calculations have been carried out on the X 1S+ and a 3S+ states of LiH, NaH, KH, RbH, and CsH, and on the X 2S+ states of their respective anions. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, resulting in simple two‐ and three‐electron calculations. Comparisons of the neutral potential curves with experiment and other ab initio calculations (where available) show very good agreement. The agreement with ab initio calculations on LiH− and NaH− is also very good. Adiabatic electron affinities have been calculated for LiH (0.293 ev), NaH (0.316 eV), KH (0.437 eV), RbH (0.422 eV), and CsH (0.438 eV).

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