Features of the fluorine‐substituted acetaldehydes dynamics in the low‐lying electronic states: Quantum mechanical study of the CHF2CHO molecule lowest excited singlet state |
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Authors: | Vadim A. Bataev Eugeniy K. Dolgov Alexandr V. Abramenkov Vladimir I. Pupyshev Igor A. Godunov |
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Abstract: | The potential energy surface (PES) for the CHF2CHO molecule in the excited S1 state is calculated by the CASSCF method. The features of the 1‐ and 2‐D cross‐sections of PES are considered in comparison with those of the relative molecules. The vibrational frequencies are calculated in harmonic approximation and the vibrational energy levels for the inversion motion of the carbonyl fragment CCHaO and for the torsion motion of the CHF2‐top are calculated in anharmonic approximation by the 1‐ and 2‐D variational methods. The calculated data are compared with the experimental ones. The problems of the experimental data interpretation are considered. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002 |
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Keywords: | potential energy surface excited states ab initio calculation carbonyl compounds 2,2‐difluoroethanal |
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