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Title:Anharmonic Vibrational Spectroscopy On Metal Transition Complexes
Author(s):Latouche, Camille
Contributor(s):Barone, Vincenzo; Bloino, Julien
Subject(s):Theory and Computation
Abstract:Advances in hardware performance and the availability of efficient and reliable computational models have made possible the application of computational spectroscopy to ever larger molecular systems. The systematic interpretation of experimental data and the full characterization of complex molecules can then be facilitated. Focusing on vibrational spectroscopy, several approaches have been proposed to simulate spectra beyond the double harmonic approximation, so that more details become available. However, a routine use of such tools requires the preliminary definition of a valid protocol with the most appropriate combination of electronic structure and nuclear calculation models. Several benchmark of anharmonic calculations frequency have been realized on organic molecules. Nevertheless, benchmarks of organometallics or inorganic metal complexes at this level are strongly lacking despite the interest of these systems due to their strong emission and vibrational properties. Herein we report the benchmark study realized with anharmonic calculations on simple metal complexes, along with some pilot applications on systems of direct technological or biological interest.
Issue Date:2014-06-19
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Latouche, C.; Barone, V.; Bloino, J. ANHARMONIC VIBRATIONAL SPECTROSCOPY ON METAL TRANSITION COMPLEXES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RC08
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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