Anharmonic Vibrational Spectroscopy On Metal Transition Complexes

Latouche, Camille

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https://hdl.handle.net/2142/51067 Copy

Description

Title

Anharmonic Vibrational Spectroscopy On Metal Transition Complexes

Author(s)

Latouche, Camille

Contributor(s)

• Barone, Vincenzo
• Bloino, Julien

Issue Date

2014-06-19

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51067

DOI

https://doi.org/10.15278/isms.2014.RC08

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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