University of Illinois Urbana-Champaign

Is It Possible To Improve Theoretical Prediction Of The Frequencies Of The Torsional Vibrations By Accounting Zpve? Testing Most Simple Molecules

Sapeshka, Uladzimir

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TG01_1.pptx
6005.pdf

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https://hdl.handle.net/2142/116526

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Title
Is It Possible To Improve Theoretical Prediction Of The Frequencies Of The Torsional Vibrations By Accounting Zpve? Testing Most Simple Molecules
Author(s)
Sapeshka, Uladzimir
Contributor(s)
  • Kisuryna, Darya
  • Khrapunova, Aryna
  • Malevich, Alex
  • Pitsevich, George
Issue Date
2022-06-21
Keyword(s)
Vibrational structure/frequencies
Abstract
Torsional vibrations and internal rotation are the one kind of large amplitude motion in polyatomic molecules and clusters. It is well known that the standard approach within the frame of harmonic approximation to calculating the frequencies of torsional vibrations is unworkable. In this case, one must calculate full potential energy surface (PES) while varying torsional coordinates throughout all intervals of their determination. Recently, when calculating PES, some authors took into account zero-point vibrational energy (ZPVE). Sometimes it leads to an improvement in the agreement between calculated and experimental data, and sometimes it rather worsens the agreement between them [1,2]. To obtain more complete information on the efficiency of taking into account ZPVE, we have made a calculation of energy of stationary torsional states for hydrogen peroxide and methyl alcohol molecules with and without taking into account ZPVE. It is well known that there is much more experimental data about the energy of excited torsional states for these molecules than for any others. The calculations were performed on several levels of theory.$\\$ $\\$ [1] S. Dalbouha, M.L. Senent, N. Komiha J.Chem.Phys., 142(7) 2015 074304. $\\$ [2] G.A. Pitsevich, A.E. Malevich, U.V. Lazicki, U.U. Sapeshka Journal of the Belarusian State University. Physics. 2 2021 15.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116526
DOI
https://doi.org/10.15278/isms.2022.TG01
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Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY