Ab initio study on the Be 2F 4, Mg 2F 4 dimers, on the mixed dimers BeMgF 4 and LiNaF 2 and on the Li 2BeF 4, LiBCl 4 and LiAlCl 4 ion-pairs

Abstract

This paper reports the results of Hartree-Fock self-consistent field calculations on the stable equilibrium structures ( D 2h and C 3v,) of the halide dimers Be 2F 4 and Mg 2F 4, on those of the mixed dimer molecules BeMgF 4 ( C 2v and C 3v) and LiNaF 2 C 2v, and on the ion-pairs Li 2BeF 4 ( D 3ddm and C 2v), LiBCl 4 and LiAlCl 4 ( C 2v and C 3v).