An<i>ab initio</i>study of ground and excited states of NeH⁺, NeH and linear asymmetric NeH₂⁺

Abstract

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 NeH2 + 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 2Σ and 2Π states of linear asymmetric NeH2 + ion. The results point out that the reactants Ne+ + H2 probably correlate with an excited state of NeH2 +, which through avoided crossing correlates with the ground state of NeH+ and an excited H atom.