ABINITIO SCF INCREMENTAL TRIPLET POLARIZABILITIES OF ALKALI-METAL HALIDE CLUSTERS

Calculations of the incremental triplet polarizabilities of clusters of three ions formed by combinations of Li+, Na+, K+, F-, Cl-, and Br- are reported. The calculations were performed at the ab initio SCF level using large contracted Gaussian basis sets. Polarizabilities were evaluated using the finite field method of Cohen and Roothaan. The calculations show that incremental triplet polarizabilities are about half the magnitude of the pair incremental values. The largest values are exhibited by clusters formed from Li+ and Br-.