Ionic excited states of Ne 2F

Abstract

Ab initio molecular electronic structure theory has been applied to the nine lowest potential energy surfaces of Ne 2F. A valence double zeta basis set was used in conjunction with first-order configuration interaction wavefunctions. In analogy with the results of Wadt and Hay for Ar 2F, the 2 2B 2 state of Ne 2F was found to be significantly bound, by 0.76 eV relative to its lowest dissociation limit, Ne + 2 2Σ + NeF. The pertinence of these results to possible neon-fluoride laser systems is noted.