Monte Carlo simulation of small hydrate clusters of NO−2

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Abstract
The ground‐state Hartree–Fock (HF) potential for the NO−2:H2O dimer has been computed for 102 different intermolecular geometrical configurations and has been expressed in a computationally convenient analytical form. The main conclusion drawn from these calculations is that the ion–solvent attraction is mainly electrostatic for intermolecular distances between 6.0 and 7.0 bohr (N‐to‐O distance). Keeping the dipole vector of the H2O molecule oriented toward the NO−2 ion yields energetically favorable conformations. Rotations of the H2O molecule which do not change the dipole orientation of the H2O have been found to have small barriers (∼4 kcal/mole), whereas those that destroy proper dipole alignment encounter large (∼30 kcal/mole) barriers. The use of such ion–H2O intermolecular potentials together with the H2O:H2O pair potential of Clementi permits Monte Carlo techniques to be used to examine the nature of the inner hydration shells of NO−2. The results of Monte Carlo simulations of NO−2(H2O)n1⩽n⩽15 are discussed in some detail.

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