Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
The detailed structures of most of ligand-stabilized metal nanoclusters (NCs) remain unknown due to the absence of crystal structure data for them. In such a situation, quantum-chemical modeling is of particular interest. We compared the performance of different theoretical methods of geometry optimization and absorption spectra calculation for silver-thiolate complexes. We showed that the absorption spectra calculated with the ADC(2) method were consistent with the spectra obtained with CC2 method. Three DFT functionals (B3LYP, CAM-B3LYP, and M06-2X) failed to reproduce the CC2 absorption spectra of the silver-thiolate complexes.
Язык оригинала | английский |
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Номер статьи | e25995 |
Страницы (с-по) | 1-8 |
Число страниц | 8 |
Журнал | International Journal of Quantum Chemistry |
Том | 119 |
Номер выпуска | 20 |
Дата раннего онлайн-доступа | 11 июн 2019 |
DOI | |
Состояние | Опубликовано - 15 окт 2019 |
ID: 42853349