GROUND-STATE PROPERTIES OF HEAVY ALKALI-HALIDES

We extend previous work on alkali halides by calculations for the heav y-atom species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI . Relativistic effects are included by means of energy-consistent pseu dopotentials, and correlations are treated at the coupled-cluster leve l. A striking deficiency of the Hartree-Fock approach are lattice cons tants deviating by up to 7.5% from experimental values, which are redu ced to a maximum error of 2.4% by taking into account electron correla tion. In addition, we provide ab initio data for in-crystal polarizabi lities and van der Waals coefficients. [S0163-1829(98)08308-8].