Potential function of the internal rotation of a methacrolein molecule in the ground (S 0) electronic state
| Autor: | Yu. A. Pentin, L. A. Koroleva, V. K. Matveev, S. V. Krasnoshchekov |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Torsional vibration
010304 chemical physics Methacrolein Function (mathematics) 010402 general chemistry 01 natural sciences Molecular physics 0104 chemical sciences Vibration chemistry.chemical_compound chemistry Computational chemistry 0103 physical sciences Physics::Atomic and Molecular Clusters Molecule Physics::Chemical Physics Physical and Theoretical Chemistry Fourier transform infrared spectroscopy Fourier series Basis set |
| Zdroj: | Russian Journal of Physical Chemistry A. 90:1609-1613 |
| ISSN: | 1531-863X 0036-0244 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink