MCSCF pseudopotential calculations for the alkali hydrides and their anions

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).