Electronic structure of NH+:: An ab initio study

We report ab initio self-consistent field MRSD-CI electronic structure calculations of the NH+ cation. A basis set of DZ + POL quality augmented with Rydberg and bond functions was employed together with an extensive treatment of electron correlation. More than 50 electronic states of NH+ are reported, including doublets, quartets, and sextets. Leading configurations, vertical ionization energies of NH, vertical excitation energies of NH+, and potential energy curves are reported. Spectroscopic properties calculated for the known bound electronic states of NH+ are found in good agreement with experiment. (C) 2004 Wiley Periodicals, Inc.