Structure and Dynamics of Acrolein in Lowest Excited 1,3(n,π*) Electronic States: The Quantum-Chemical Studyстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Structure, conformer energy difference, and dynamics of acrolein molecule in 1,3(n,π*) 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,π*) state was performed. Some reassignments of fundamentals of s-trans conformer were proposed. Internal rotation in 1,3(n,π*) 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