The potential surface of NCNO

Abstract

Ab initio configuration interaction (CI) calculations, including all single and double excitations from a two-configuration reference state, have been performed for the ground state potential energy surface for the reaction NCNO⇄CN+NO. A comparison is made with previous CI results obtained with single configuration RHF and UHF reference states. It is established that the reference, or zeroth order wave function, must have the correct spin symmetry properties, i.e., it must be an eigenfunction of S2, as well as the correct behavior at the dissociation limit in order to give meaningful CI results. This conclusion should apply, equally well, for the choice of zeroth order wave function for other methods of obtaining accurate correlated molecular wave functions. Finally, the value of the dissociation energy is discussed. © 1982 American Institute of Physics.