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The Applicability of TD-DFT Methods to Calculations of the Electronic Absorption Spectrum of Hexaamminoruthenium(II) in Aqueous Solutionстатья
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: Yurenev P.V., Shcherbinin A.V., Stepanov N.F.
- Журнал: Russian Journal of Physical Chemistry A
- Том: 84
- Номер: 1
- Год издания: 2010
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 39
- Последняя страница: 43
- DOI: 10.1134/S0036024410010085
- Аннотация: Abstract: The nonstationary density functional theory method (time-dependent DFT, TD-DFT) was used to theoretically estimate the frequencies and intensities of absorption bands of the complex hexaamminoruthenium(II) ion in aqueous solution. The spectrum simultaneously contained both valence (ligand-field, LF) transitions and an intense band of charge transfer to the solvent (CTTS). A comparison of the quality of the results obtained with the use of various exchange-correlation functionals was performed. The closest agreement with the experimental absorption spectrum was obtained with the use of the LC-BLYP hybrid functional with exchange potential corrections at large distances.
- Добавил в систему: Щербинин Андрей Владимирович