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Predicting absorption spectra of silver‐ligand complexes
Author(s) -
Buglak Andrey A.,
Pomogaev Vladimir A.,
Koov Alexei I.
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25995
Subject(s) - nanoclusters , chemistry , absorption spectroscopy , spectral line , ligand (biochemistry) , absorption (acoustics) , metal , crystal (programming language) , computational chemistry , materials science , organic chemistry , physics , optics , quantum mechanics , biochemistry , receptor , computer science , composite material , programming language
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.