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Type: Journal article
Title: Excited states of Nb₃N₂ and Nb₃C₂: Density functional theory, CASSCF, and MRCI studies
Other Titles: Excited states of Nb3N2 and Nb3C2: Density functional theory, CASSCF, and MRCI studies
Author: Addicoat, M.
Metha, G.
Citation: Journal of Chemical Physics, 2009; 130(16):64308-1-64308-8
Publisher: Amer Inst Physics
Issue Date: 2009
ISSN: 0021-9606
Statement of
Matthew A. Addicoat and Gregory F. Metha
Abstract: Complete active space self-consistent field (CASSCF) and multireference configuration interaction (MRCI) methods are used to investigate the Nb(3)N(2) and Nb(3)C(2) 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 find that the MRCI leading configuration for each of the ground states is in agreement with that predicted by DFT but only accounts for up to 70% of the total configuration. CASSCF and DFT geometries are also in general agreement. Transition energies between the neutral and cationic manifolds are found to be poorly predicted by MRCI relative to the computationally cheap DFT method. For Nb(3)C(2) we find that a higher energy isomer may have an electronic transition in the spectral vicinity as the lowest energy isomer.
Keywords: configuration interactions; density functional theory; excited states; ground states; isomerism; niobium compounds; positive ions; SCF calculations; vibronic states
Rights: © 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
RMID: 0020090827
DOI: 10.1063/1.3122542
Appears in Collections:Physics publications
Environment Institute publications

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