A quantum-chemical study of the structure and conformational dynamics of the acrolein molecule in the ground electronic state |
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Authors: | O. S. Bokareva V. A. Bataev I. A. Godunov |
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Affiliation: | (1) Faculty of Chemistry, Moscow State University, Moscow, 119991, Russia |
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Abstract: | 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. |
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