AN AB-INITIO N-2-H2O POTENTIAL FOR COMPUT ER-SIMULATIONS

N-2-H2O system was studied by ab initio SCF calculations with a 6-31G basis set. The resulted 200 data were fitted to an analytical functi on assuming pairwise additivity for the interaction between individual centres. The analytical functions were Lennard-Jones 10-6 and exponen tial form. A satisfactory fitting result was achieved by the simulated anneal algorithm. Special care was paid to repulsive region, which gi ves the important contributions to the formation of the first solvatio n shell of apoler solutes.