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Structure and dynamics of acrolein in lowest excited 1,3 ( n ,π*) electronic states: The quantum‐chemical study
Author(s) -
Bokareva Olga S.,
Bataev Vadim A.,
Pupyshev Vladimir I.,
Godunov Igor A.
Publication year - 2008
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21803
Subject(s) - conformational isomerism , excited state , chemistry , valence (chemistry) , quantum chemical , potential energy , acrolein , quantum dynamics , electronic structure , multireference configuration interaction , molecule , computational chemistry , atomic physics , internal rotation , quantum , ab initio , physics , configuration interaction , quantum mechanics , biochemistry , organic chemistry , catalysis , mechanical engineering , engineering
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, 2008
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