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

Tikhonov DS, Sharapa DI, Schwabedissen J, Rybkin VV (2016)
PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18(40): 28325-28338.

Download
Es wurde kein Volltext hochgeladen. Nur Publikationsnachweis!
Zeitschriftenaufsatz | Veröffentlicht | Englisch
Autor
; ; ;
Abstract / Bemerkung
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): CS2, benzene, chloromethylthiocyanate, pyrazinamide and 9,12-I-2-1,2 closo-C2B10H10. The MD sampling of NVT ensembles was performed using chains of Nose-Hoover thermostats (NH) as well as the generalized Langevin equation thermostat (GLE). The performance of the theoretical models based on the classical MD and MC simulations was compared with the experimental data and also with the alternative computational techniques: a conventional approach based on the Taylor expansion of potential energy surface, path-integral MD and MD with quantum-thermal bath (QTB) based on the generalized Langevin equation (GLE). A straightforward application of the classical simulations resulted, as expected, in poor accuracy of the calculated observables due to the complete neglect of quantum effects. However, the introduction of a posteriori quantum corrections significantly improved the situation. The application of these corrections for MD simulations of the systems with large-amplitude motions was demonstrated for chloromethylthiocyanate. The comparison of the theoretical vibrational spectra has revealed that the GLE thermostat used in this work is not applicable for this purpose. On the other hand, the NH chains yielded reasonably good results.
Erscheinungsjahr
Zeitschriftentitel
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Band
18
Zeitschriftennummer
40
Seite
28325-28338
ISSN
eISSN
PUB-ID

Zitieren

Tikhonov DS, Sharapa DI, Schwabedissen J, Rybkin VV. Application of classical simulations for the computation of vibrational properties of free molecules. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 2016;18(40):28325-28338.
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, 18(40), 28325-28338. doi:10.1039/c6cp05849c
Tikhonov, D. S., Sharapa, D. I., Schwabedissen, J., and Rybkin, V. V. (2016). Application of classical simulations for the computation of vibrational properties of free molecules. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18, 28325-28338.
Tikhonov, D.S., et al., 2016. Application of classical simulations for the computation of vibrational properties of free molecules. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18(40), p 28325-28338.
D.S. Tikhonov, et al., “Application of classical simulations for the computation of vibrational properties of free molecules”, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 18, 2016, pp. 28325-28338.
Tikhonov, D.S., Sharapa, D.I., Schwabedissen, J., Rybkin, V.V.: Application of classical simulations for the computation of vibrational properties of free molecules. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 18, 28325-28338 (2016).
Tikhonov, Denis S., Sharapa, Dmitry I., Schwabedissen, Jan, and Rybkin, Vladimir V. “Application of classical simulations for the computation of vibrational properties of free molecules”. PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.40 (2016): 28325-28338.

1 Zitation in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

Gas-phase structure of 1,8-bis[(trimethylsilyl)ethynyl]anthracene: cog-wheel-type vs. independent internal rotation and influence of dispersion interactions.
Otlyotov AA, Lamm JH, Blomeyer S, Mitzel NW, Rybkin VV, Zhabanov YA, Tverdova NV, Giricheva NI, Girichev GV., Phys Chem Chem Phys 19(20), 2017
PMID: 28485433

Export

Markieren/ Markierung löschen
Markierte Publikationen

Open Data PUB

Web of Science

Dieser Datensatz im Web of Science®

Quellen

PMID: 27722605
PubMed | Europe PMC

Suchen in

Google Scholar