Complete basis set and gaussian ab initio exploration of singlet and triplet potential energy surface for molecular systems built from one hydrogen, oxygen and nitrogen atoms

Abstract

The potential energy surface for molecular systems in their singlet and triplet states that are built from hydrogen, oxygen, and nitrogen atoms were investigated with the highly accurate complete basis set and gaussian ab initio methods. The heats of formation for HNO, HON, and NO are evaluated and better estimates are suggested. New and more accurate values are also suggested for the H–NO bond dissociation energy and enthalpy for the N+OH→NO+H,O+NH→NO+H,O+NH→OH+N, and H+NO→N+OH reactions.