Structure and Dynamics of Acrolein in Lowest Excited 1,3(n,π*) Electronic States: The Quantum-Chemical Study

Structure, conformer energy difference, and dynamics of acrolein molecule in (1,3)(n,pi*) electronic states were investigated by means of diverse single- and multireference quantum-chemical methods. Valence focal-point analysis of conformer energy difference in (3)(n,pi*) state was performed. Some reassignments of fundamentals of s-trans conformer were proposed. Internal rotation in (1,3)(n,pi*) states was shown to be coupled with nonplanar vibration of carbonyl fragment. Two-dimensional PES sections were constructed, and the corresponding two-dimensional vibrational problem was solved. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 108: 2719-2731, 2008