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Structure and Dynamics of Acrolein in Lowest Excited 1,3(n,π*) Electronic States: The Quantum-Chemical Studyстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Bokareva O.S., Bataev V.A., Pupyshev V.I., Godunov I.A.
- Журнал: International Journal of Quantum Chemistry
- Том: 108
- Номер: 14
- Год издания: 2008
- Издательство: John Wiley & Sons Inc.
- Местоположение издательства: United States
- Первая страница: 2719
- Последняя страница: 2731
- DOI: 10.1002/qua.21803
- 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
- Добавил в систему: Батаев Вадим Альбертович