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INVERSE ISOTOPIC SHIFTS IN THE VIBRATIONAL-SPECTRA OF THE ISOTOPOMERS OF METHANIMINE, H2C=NHстатья
Информация о цитировании статьи получена из
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Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
- Авторы: Panchenko Y.N., Demare G.R., Bock C.W.
- Журнал: Journal of Molecular Structure
- Том: 272
- Год издания: 1992
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 161
- Последняя страница: 177
- Аннотация: The inverse isotopic shifts (i.e. the inversion of assignments) in the vibrational spectra of the isotopomers of methanimine are analyzed by calculation of their vibrational spectra using quantum mechanical methods. The completely optimized structure and harmonic force field of methanimine are reported at the RHF/6-31G*, RHF/6-31G**, MP2/6-31*, MP2/6-31G**, MP4(SDTQ)/6-31G* and MP4(SDTQ)/6-31G** levels of computation. Sets of empirical scale factors for the calculated force fields are derived and the corresponding scaled quantum mechanical force fields are computed. The effect of varying the computational level for the scale factors and force fields is discussed. The theoretical vibrational frequencies and their intensities for ten isotopomers of methanimine, obtained using the scaled MP4(SDTQ)/6-31G** and unscaled MP2/6-31G** force fields, respectively, are also reported.
- Добавил в систему: Панченко Юрий Николаевич