The low-lying electronic states of YCu Original Research Article

The spectroscopic constants for the singlet and tripletstates of YCu below about 15 000 cm−1 are determined using an internally contracted multireference configuration-interaction approach. These calculations are calibrated by studies of fewer states using higher levels of correlation treatment and/or basis sets. The computed Tc values and radiative lifetimes are in reasonable agreement with experiment. The calculations confirm the previous experimental assignment for all but one state, where theory helps resolve between two possible assignments.