Abstract
Abstract An analytical pair potential function for the Cl--NH2OH interaction energy surface has been constructed based on basis set superposition error corrected ECP/DZP ab initio calculations. The potential has been tested by Monte Carlo simulation of a solution of one chloride ion in liquid hydroxylamine at 32 °C, leading to the conclusion that under these conditions Cl-forms a solvation shell of eight solvent molecules, coordinated via OH hydrogens.
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