Ab initio investigation of low-lying 2Σ + and 2Π states of NO 2+

Abstract

Exploratory calculations have been carried out for the three lowest 2Σ + and 2Π states of NO 2+ using full-valence MC SCF plus first-order CI techniques. Potential-energy curves are reported for more than thirty internuclear distances between 1.6 and 40 a 0. These are discussed in terms of the extensive experimental investigations of this ion, including the recent observation of an emission. Many of the adiabatic states are characterized by potential wells lying above their asymptotic limits, supporting several quasibound vibrational levels.