The barrier height for decomposition of HN2

The barrier height and exothermicity for the HN2→H+N2 reaction are predicted by high level ab initio quantum mechanical methods. The classical barrier is predicted to be 10.0±1.0 kcal/mol, and the reaction exothermicity is predicted to be 3.8±0.5 kcal/mol. The importance of these parameters to the thermal De–NOx process is discussed. The apparent conflict between the theoretical potential energy surface for HN2 and recent kinetic modeling studies is seen to persist.