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Electron diffraction determination of equilibrium structure for rigid molecules. Equilibrium configuration of 1,2-thiaarsol according to gas-phase electron diffraction and quantum-chemical dataстатья
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: Tarasov Y.I., Kochikov I.V., Kovtun D.M., Vogt N., Novosadov B.K., Saakyan A.S.
- Журнал: Journal of Structural Chemistry
- Том: 45
- Номер: 5
- Год издания: 2004
- Издательство: Maik Nauka/Interperiodica Publishing
- Местоположение издательства: Russian Federation
- Первая страница: 778
- Последняя страница: 785
- DOI: 10.1007/s10947-005-0058-x
- Аннотация: For rigid polyatomic molecules, a procedure is described for determining their equilibrium geometrical structures by processing gas-phase electron diffraction, spectroscopy, and quantum-chemical data. The efficiency of the procedure is demonstrated by reference to the 1,2-thiaarsol molecule. For this molecule, quantum-chemical calculations of different degrees of complexity have been carried out, and harmonic and anharmonic force fields have been constructed. The force constants were employed for determining the equilibrium geometry from experimental data. Analysis of the results of this study suggests that the calculated vibrational corrections to the internuclear distances are almost independent of the level of the quantum-chemical calculations.
- Добавил в систему: Ковтун Дмитрий Михайлович