The electronic spectra of CaN<inf>2</inf><sup>+</sup> and Ca (N<inf>2</inf>)<inf>2</inf><sup>+</sup>

Luis Rodriguez-Santiago, Charles W. Bauschlicher

Research output: Contribution to journalArticleResearchpeer-review

4 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)457-466
JournalSpectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
Volume55
Issue number3
DOIs
Publication statusPublished - 1 Jan 1999

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