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Title:Vibronic Perturbations In The Electronic Spectrum Of Mgc
Author(s):Lolur, Phalgun
Contributor(s):Heaven, Michael; Dawes, Richard
Subject(s):Metal containing
Abstract:Accurate studies of the ground and low lying excited triplet pi-states of the covalently bonded alkaline earth metal carbides have been of interest to both theoreticians and experimentalists in the past few decades to understand their bonding. Diatomic beryllium carbide (BeC), which is valence iso-electronic with MgC, was probed by laser ablation and jet cooling techniques producing rotationally resolved data reported in a previous study.[1] Dynamically weighted MRCI calculations were used to construct adiabatic potential energy curves for the ground and the four lowest triplet pi-states up to 50,000 \wn. From these, diabatic potentials and couplings were obtained and used to compute vibronic levels for the four interacting states. Here we apply the same methodology to MgC and examine the similarities and differences between the two systems. Results show significantly different bonding characteristics for the pi-states of MgC when compared to BeC. References: 1- B. J. Barker et al. J. Chem. Phys. 137, 214313 (2012).
Issue Date:2014-06-17
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Lolur, P.; Heaven, M.; Dawes, R. VIBRONIC PERTURBATIONS IN THE ELECTRONIC SPECTRUM OF MgC. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.TK02
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/50905
DOI:10.15278/isms.2014.TK02
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/
Date Available in IDEALS:2014-09-17
2015-04-14


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