MCSCF pseudopotential calculations for the alkali hydrides and their anions

摘要

Multiconfiguration selfhyphen;consistenthyphen;field calculations have been carried out on theXthinsp;1S+andathinsp;3S+states of LiH, NaH, KH, RbH, and CsH, and on theXthinsp;2S+states of their respective anions. Pseudopotentials, including core polarization terms, have been used to replace the core electrons, resulting in simple twohyphen; and threehyphen;electron calculations. Comparisons of the neutral potential curves with experiment and otherabinitiocalculations (where available) show very good agreement. The agreement withabinitiocalculations on LiHminus;and NaHminus;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).