Monte-Carlo calculation of the structure of complexes of Li+, Na+, K+, Be2+, Mg2+, Ca2+, F-, Cl-, and Br- ions with 200 HF, H2O, and NH3 molecules

In extended Gaussian basis sets, the authors have calculated the potential surfaces for interaction of Li+, Na+, K+, Be2+, Mg2+, Ca2+, F-, Cl-, and Br- ions with HF, H2O, and NH3 molecules. They have approximated these potential curves using a (12-6-3-1) potential. On the basis of the Hartree-Fock potentials obtained, they have carried out Monte-Carlo calculations for clusters of ions with 200 molecules. They have obtained the structure for organization of the solvating molecules around the ions