The ground and low-lying electronic states of CaN2+ are studied at several levels of theory. The results for the X2Σ+ state and the excited (2)2II state, arising from occupying the Ca 4p orbital, are in good agreement with experiment. The analogous states of CaN22+ are studied using the same theoretical approaches and predictions are made as to the changes caused by the addition of the second N2 ligand. © 1999 Elsevier Science B.V. All rights reserved.
|Journal||Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy|
|Publication status||Published - 1 Jan 1999|