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Theoretical study of the structure of the CClF2NO and CCl2FNO molecules in the ground and lowest excited singlet and triplet electronic statesстатья
Информация о цитировании статьи получена из
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Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 28 июня 2016 г.
- Авторы: Dolgov E.K., Bataev V.A., Godunov I.A.
- Журнал: Russian Chemical Bulletin
- Том: 52
- Номер: 1
- Год издания: 2003
- Издательство: Springer Nature
- Местоположение издательства: Switzerland
- Первая страница: 36
- Последняя страница: 44
- DOI: 10.1023/A:1022471609740
- Аннотация: The potential energy surfaces of the nitroso compounds CClF2NO and CCl2FNO in the ground and lowest excited singlet and triplet electronic states were studied by various ab initio methods (including multiconfigurational methods). The equilibrium geometric parameters, vibrational frequencies, internal rotation potential functions, and rotational contours of bands in the S1 ← S0 vibronic spectrum of the CClF2NO molecule were calculated. For the molecules under consideration, the quantum-mechanical problem on torsional motion was solved. The results of calculations are, on the whole, in good agreement with experiment. ab initio calculations nitroso compounds molecular structure vibrational frequencies internal rotation potentials ground and excited electronic states
- Добавил в систему: Батаев Вадим Альбертович