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A quantum-chemical study of the structure and conformational dynamics of the acrolein molecule in the ground electronic stateстатья
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Дата последнего поиска статьи во внешних источниках: 28 июня 2016 г.
- Авторы: Bokareva O.S., Bataev V.A., Godunov I.A.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 83
- Номер: 1
- Год издания: 2009
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 81
- Последняя страница: 90
- DOI: 10.1134/S0036024409010178
- Аннотация: The geometric parameters (including vibrationally averaged parameters), energy differences (ΔE) between the s-cis and s-trans conformers, and barrier to internal rotation (V t ) were calculated for the acrolein molecule CH2=CHCHO by various quantum-chemical methods (MP2, DFT, CASSCF, QCISD, CCSD(T), and MR-AQCC). The MP2 and B3LYP methods were used to calculate internal rotation potential functions and vibrational frequencies; the calculations were performed in various anharmonic approximations. To refine the ΔE and V t values, two-dimensional (using a basis set of atomic orbitals) VFPA extrapolation procedure was applied, which allowed the results to be estimated in the FCI/CBS approximation taking into account nonadiabaticity, core correlation effects, and changes in the difference between zero point energies. Original Russian Text © O.S. Bokareva, V.A. Bataev, I.A. Godunov, 2009, published in Zhurnal Fizicheskoi Khimii, 2009, Vol. 83, No. 1, pp. 94–105.
- Добавил в систему: Батаев Вадим Альбертович