COMPUTATIONAL CHEMISTRY OF THE SILICON-NITRIDE SURFACE .2. BINARY HYDROXYLAMINE COMPLEXES - GEOMETRY AND BOND-ENERGIES

In order to study the silicon nitride surface ii is interesting to con sider hydrogen-bonded complexes with hydroxyl and amine key groups (OH ...O, OH...N, NH...O, and NX...N). To investigate the behavior of the above bonds, we considered the water, ammonia, and hydroxylamine dimer s and the binary hydroxylamine complexes with water and ammonia. The r esults of this work are compared with the data obtained by an ab initi o method.