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Features of the fluorine‐substituted acetaldehydes dynamics in the low‐lying electronic states: Quantum mechanical study of the CHF 2 CHO molecule lowest excited singlet state
Author(s) -
Bataev Vadim A.,
Dolgov Eugeniy K.,
Abramenkov Alexandr V.,
Pupyshev Vladimir I.,
Godunov Igor A.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10179
Subject(s) - anharmonicity , excited state , chemistry , singlet state , molecule , potential energy surface , potential energy , ab initio , quantum , computational chemistry , fluorine , atomic physics , torsion (gastropod) , molecular physics , quantum mechanics , physics , organic chemistry , medicine , surgery
The potential energy surface (PES) for the CHF 2 CHO molecule in the excited S 1 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 CCH a O and for the torsion motion of the CHF 2 ‐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