Potential function of the internal rotation of a methacrolein molecule in the ground (S0) electronic state
- Authors: Koroleva L.A.1, Krasnoshchekov S.V.1, Matveev V.K.1, Pentin Y.A.1
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Affiliations:
- Department of Chemistry
- Issue: Vol 90, No 8 (2016)
- Pages: 1609-1613
- Section: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/168605
- DOI: https://doi.org/10.1134/S0036024416080124
- ID: 168605
Cite item
Abstract
The structural parameters of s-trans- and s-cis-isomers of a methacrolein molecule in the ground (S0) electronic state are determined by means of MP2 method with the cc-pVTZ basis set. Kinematic factor F(φ) is expanded in a Fourier series. The potential function of internal rotation (PFIR) of methacrolein in this state is built using experimental frequencies of transitions of the torsional vibration of both isomers, obtained from an analysis of the vibrational structure of the high-resolution UV spectrum with allowance for the geometry and difference between the energy (ΔH) of the isomers. It is shown that the Vn parameters of the potential function of internal rotation of the molecule, built using the frequencies of the transition of the torsional vibrations of s-trans- and s-cis-isomers of the methacrolein molecule, determined from vibrational structure of the high-resolution UV spectrum and the FTIR spectrum, are close.
About the authors
L. A. Koroleva
Department of Chemistry
Author for correspondence.
Email: koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991
S. V. Krasnoshchekov
Department of Chemistry
Email: koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991
V. K. Matveev
Department of Chemistry
Email: koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991
Yu. A. Pentin
Department of Chemistry
Email: koroleva@phys.chem.msu.ru
Russian Federation, Moscow, 119991