The electronic spectra of CaN_2~+ and Ca(N_2)_2~+

摘要

The ground and low-lying electronic states of CaN_2~+ are studied at several levels of theory. The results for the X~2#SIGMA#~+ state and the excited (2)~2II state, arising from occupying the Ca 4p orbital, are in good agreement with experiment. The analogous states of Ca(N_2)_2~+ are studied using the same theoretical approaches and predictions are made as to the changes caused by the addition of the second N_2 ligand.