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Interpretation of the vibrational spectra of chloramide, H2NCl, on the basis of post-Hartree-Fock force fieldстатья
Информация о цитировании статьи получена из
Web of Science
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
- Авторы: Khaikin L.S., Grikina O.E., Palafox M.A.
- Журнал: Journal of Molecular Structure
- Том: 417
- Номер: 1-2
- Год издания: 1997
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 187
- Последняя страница: 193
- Аннотация: The ab initio RHF and MP2 force fields were calculated for chloramide with the use of the 6-31G*, 6-31G** and 6-311G** basis sets. The ab initio force fields obtained were scaled by fitting to the available experimental vibrational frequencies for the H2NCl, (H2NCl)-Cl-37 and HDNCl species. This makes it possible to extend the set of transferable scale factors we recommended earlier. Minimal differences were observed between the scaled MP2 and RHF force fields, although the inclusion of electron correlation improved the ab initio data and showed better agreement with the observed frequencies obtained by scaling. The effect produced by empirical anharmonicity corrections to the observed NH(ND) stretching frequencies on the results of the fitting was tested. The experimentally observed satellite band at 1032 cm(-1) in the infrared spectrum of the parent substance was identified, and it was attributed to the presence of HNCl2 in the sample, in contrast to previous assignments to vibrations of H2NCl or any of its isotopomers. (C) 1997 Elsevier Science B.V.
- Добавил в систему: Хайкин Леонид Соломонович