ELECTRONIC STRUCTURE OF $BeF_{2}$, $MgF_{2}$, and $CaF_{2}$

Abstract

Ab initio LCAO-MO-SCF and configuration interaction calculations using a contracted GAussian basis are reported for $BeF_{2}$, $MgF_{2}$, and $CaF_{2}$. These calculations demonstrate the importance of d orbitals in the bonding of these species as well as the importance of the 2p, 3p, and 4p orbitals for $BeF_{2}$, $MgF_{2}$, $CaF_{2}$ respectively. The ground state configurations for these species as well as other qualitative features of the spectra are discussed.