Ammonia oxide. I. Geometry and stability

Abstract

Ab initio calculations, utilizing Gaussian lobe functions, are reported for the molecule ammonia oxide, NH₃O. Results indicate that ammonia oxide has a bound ground state, an abnormally long NO bond length (169 pm) and is 125.9 kJ mol^-1 less stable than the tautomeric form hydroxylamine, NH₂OH. Possible means of production of the molecule are discussed. The ³E excited state of ammonia oxide was found to have a repulsive potential curve. Possible reasons for this instability are advanced.