Hydroxylamine–water: intermolecular potential function and simulation of hydrated NH2OH

Abstract

Two analytical pair-potential functions for NH2OH–H2O have been derived 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 the importance of the polarization functions in potential construction. The hydration structure of NH2OH is discussed on the basis of the Monte Carlo simulations.