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.
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.