Density functional theory exploring the HONO potential energy surface

Abstract

The potential energy surface was carefully explored for the HONO molecular system with hybrid, gradient-corrected, and local spin density approximation. Computed geometries, relative energies, activation barriers, enthalpies of formation, and bond dissociation energies for this molecular species, as well as for related molecules, were calculated and compared with experimental and the complete basis set obtained values. The harmonic frequencies with the moment of inertia for all stationary points on the potential energy surface were calculated with both gradient-corrected and hybrid density functional theory methods. The reliability of the density functional theory method for exploring the small polar nitrogen system was discussed.