Research output: Contribution to journal › Article › peer-review
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.
Original language | English |
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Article number | e25995 |
Pages (from-to) | 1-8 |
Number of pages | 8 |
Journal | International Journal of Quantum Chemistry |
Volume | 119 |
Issue number | 20 |
Early online date | 11 Jun 2019 |
DOIs | |
State | Published - 15 Oct 2019 |
ID: 42853349