An ab initio study of ground and excited states of NeH+, NeH and linear asymmetric NeH2

Ab initio self-consistent field (SCF) calculations using an optimized contracted gaussian lobe function were carried out for the NeH + ion, NeH and linear asymmetric NeH 2 + ion and their dissociation products in the ground and excited states. The basis set influence on the total energy and dissociation energy of NeH + and the nature of its dissociation products in several electronic states are discussed. Present results on NeH + indicate that there is no pseudo-crossing or crossing of the investigated excited state potential energy curves of NeH + with the ground-state curve. Configuration interaction (CI) calculations were additionally carried out for the 2 Σ and 2 Π states of linear asymmetric NeH 2 + ion. The results point out that the reactants Ne + + H 2 probably correlate with an excited state of NeH 2 + , which through avoided crossing correlates with the ground state of NeH + and an excited H atom.