<i>Ab</i><i>initio</i>calculations on bent-chain models of solid hydrogen fluoride

Abstract

Ab initio Hartree-Fock and Mooslller-Plesset perturbation-theoretical correlation calculations have been performed on a bent hydrogen fluoride chain, modeling solid hydrogen fluoride. It has been found that the lowering of the ionization potential with respect to the monomer is a pure correlation effect, due in considerable part to third-order contributions in the case of the monomer. Finally, the influence of the second-order irreducible vertex part on the exciton binding energies is discussed.