Structure and conformational dynamics of formamide molecule in the ground and lowest excited electronic statesстатья
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Дата последнего поиска статьи во внешних источниках: 20 апреля 2016 г.
Аннотация:Electronic state calculations, such as equilibrium geometry parameters, harmonic vibrational frequencies and potential barriers to conformational transitions (as well as conformer energy differences in excited states), using ab initio methods, such as MP2, CCSD(T), CASSCF, CASPT2 and MRCI, were carried out on the formamide molecule in the ground (S0) and the lowest excited singlet (S1) and triplet (T1) states. One-, two- and three-dimensional PES sections corresponding to different large amplitude motions (LAMs) were calculated using the MP2/aug-cc-pVTZ (S0) and CASPT2/cc-pVTZ (S1, T1) methods. In each excited electronic state, six minima with comparatively small potential barriers to internal rotation (less than 15 kJ/mol) between them were discovered. Using PES sections, the anharmonic vibrational problem was solved, and the frequencies of the LAMs were determined.