Structure and dynamics of acrolein in lowest excited 1,3(n,π*) electronic states: The quantum‐chemical study
Authors:
- 1 January 2008
- journal article
- website
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 108 (14) , 2719-2731
Abstract
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. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008Keywords
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