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Tikhonov DS, Sharapa DI, Schwabedissen J, et al. Application of classical simulations for the computation of vibrational properties of free molecules. Phys Chem Chem Phys. 2016;18(40):28325-28338doi: 10.1039/c6cp05849c.
Tikhonov, D. S., Sharapa, D. I., Schwabedissen, J., & Rybkin, V. V. (2016). Application of classical simulations for the computation of vibrational properties of free molecules. Physical chemistry chemical physics : PCCP, 18(40), 28325-28338. https://doi.org/10.1039/c6cp05849c
Tikhonov, Denis S, et al. "Application of classical simulations for the computation of vibrational properties of free molecules." Physical chemistry chemical physics : PCCP vol. 18,40 (2016): 28325-28338. doi: https://doi.org/10.1039/c6cp05849c
Tikhonov DS, Sharapa DI, Schwabedissen J, Rybkin VV. Application of classical simulations for the computation of vibrational properties of free molecules. Phys Chem Chem Phys. 2016 Oct 12;18(40):28325-28338. doi: 10.1039/c6cp05849c. PMID: 27722605.
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Phys Chem Chem Phys. 2016 Oct 12;18(40):28325-28338. doi: 10.1039/c6cp05849c.

Application of classical simulations for the computation of vibrational properties of free molecules.

Physical chemistry chemical physics : PCCP

Denis S Tikhonov, Dmitry I Sharapa, Jan Schwabedissen, Vladimir V Rybkin

Affiliations

  1. Universität Bielefeld, Lehrstuhl für Anorganische Chemie und Strukturchemie, Universitätsstrasse 25, 33615, Bielefeld, Germany. [email protected] and M. V. Lomonosov Moscow State University, Department of Physical Chemistry, GSP-1, 1-3 Leninskiye Gory, 119991 Moscow, Russia.
  2. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, 91052 Erlangen, Germany.
  3. Universität Bielefeld, Lehrstuhl für Anorganische Chemie und Strukturchemie, Universitätsstrasse 25, 33615, Bielefeld, Germany. [email protected].
  4. ETH Zurich, Department of Materials, Wolfgang-Pauli-Strasse 27, CH-8093 Zurich, Switzerland. [email protected].

PMID: 27722605 DOI: 10.1039/c6cp05849c

Abstract

In this study, we investigate the ability of classical molecular dynamics (MD) and Monte-Carlo (MC) simulations for modeling the intramolecular vibrational motion. These simulations were used to compute thermally-averaged geometrical structures and infrared vibrational intensities for a benchmark set previously studied by gas electron diffraction (GED): CS

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