The Low-Lying Electronic States of YCu
The spectroscopic constants for the singlet and triplet states of YCu below about 15 000 per centimeter 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 larger basis sets. The computed T(sub e) 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.
Ricca, Alessandra↗