HYDROXYLAMINE WATER - INTERMOLECULAR POTENTIAL FUNCTION AND SIMULATION OF HYDRATED NH2OH

Two analytical pair-potential functions for NH2OH-H2O have been derive d using 6-31G and 6-31G* basis sets for ab initio calculations of the interaction energy surface. The results of the ab initio calculations , and Monte Carlo simulations performed with these potentials, prove t he importance of the polarization functions in potential construction. The hydration structure of NH2OH is discussed on the basis of the Mon te Carlo simulations.