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An analysis of the vibrational spectra of N,N-dimethylformamide isotopomers and unsubstituted N,N-dimethylcabamoyl chloride with scaling the force field calculated by the MP2 method using a basis set including f functionsстатья
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: Khaikin L.S., Grikina O.E., Stepanov N.F., Kovacs A.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 79
- Номер: 6
- Год издания: 2005
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 959
- Последняя страница: 966
- Аннотация: The harmonic force fields of the Me2NCHO and Me2NCClO molecules were calculated by the RHF and MP2(full) methods with basis sets from 6-311G(d,p) to 6-311G(3df,2p). For the first time, the vibrational spectra of six Me2NCHO isotopomers and unsubstituted Me2NCClO reported in the literature were analyzed on the assumption of C-s molecular symmetry using the Pulay scaling procedure. Reliable force constant matrices for the amides were only obtained with the inclusion of electron correlation and the use of an extended basis set containing polarization f functions for heavy frame atoms.
- Добавил в систему: Хайкин Леонид Соломонович