Abstract
The geometrical structure, conformer energy differences, and conformational and vibrational dynamics of acrolein in 1,3(π,π *) electronic states were investigated using a number of single- and multi-reference quantum-chemical methods. Peculiarities of acrolein in the 1(π,π *) state were described with both conformers being significantly non-planar. A Valence Focal-Point Analysis of the conformer energy difference in the 3(π,π *) state was performed. The coupling of the internal rotation about C C and C C bonds with large amplitude molecular motions, such as non-planar distortions of carbonyl, methylene, and methyne fragments was also investigated. The corresponding two-dimensional PES sections were constructed.
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