Abstract
An analytical intermolecular pair potential function for Li +—hydroxylamine has been constructed on the basis of MO SCF calculations with ECP-DZP basis set. With this function, a Monte Carlo simulation for one lithium ion in liquid hydroxylamine has been performed. The results show that the ion is solvated by 7 NH 2OH molecules, from which 2 are chelate-coordinated, the others only via the oxygen binding site.
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