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Excited states of Nb₃N₂ and Nb₃C₂: Density functional theory, CASSCF, and MRCI studies

Addicoat, Matthew A.; Metha, Gregory F.


Complete active space self-consistent field (CASSCF) and multireference configuration interaction (MRCI) methods are used to investigate the Nb₃N₂ and Nb₃C₂ clusters in order to determine the agreement between multireference methods, density functional theory (DFT), and experiment. These two clusters are ideal candidates to study as the known spectroscopy can serve to validate the computational results, yet there is still room for the calculations to inform further spectroscopic experiments. We...[Show more]

CollectionsANU Research Publications
Date published: 2009-04-27
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3122542


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