Theoretical characterization of the lowest three potential surfaces of HNO. I - The potential for H atom addition of NO

The results of CASSCF/CCI calculations with large atomic-natural-orbital basis sets are presented for the H + NO region of the lowest three potential surfaces of HNO. The calculations focus on the minimum-energy path for H atom addition to the N end of NO and on the equilibrium geometry region of HNO and HON.