Ab initio study of vibronic transitions between x2π and 12Σ+ electronic states of HCP+ ion

Abstract

The ground and low-lying excited doublet electronic states of the HCP+ ion were studied by means of multireference configuration interaction method. Vibronic energy levels of the X2? state of ?, ?, ?, and ? symmetry, up to the 2500 cm-1, have been calculated variationally, employing previously developed ab initio methods which take into account vibronic and spin-orbit interactions. Obtained vibronic wave functions were used to estimate transition moments between vibronic energy levels of the X2? and 12?+ electronic states. Results were compared to available experimental and theoretical data.