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Predicting absorption spectra of silver‐ligand complexes
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| Zeitschriftentitel: | International Journal of Quantum Chemistry |
|---|---|
| Personen und Körperschaften: | , , |
| In: | International Journal of Quantum Chemistry, 119, 2019, 20 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
Wiley
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| Schlagwörter: |
| author_facet |
Buglak, Andrey A. Pomogaev, Vladimir A. Kononov, Alexei I. Buglak, Andrey A. Pomogaev, Vladimir A. Kononov, Alexei I. |
|---|---|
| author |
Buglak, Andrey A. Pomogaev, Vladimir A. Kononov, Alexei I. |
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Buglak, Andrey A. Pomogaev, Vladimir A. Kononov, Alexei I. International Journal of Quantum Chemistry Predicting absorption spectra of silver‐ligand complexes Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics, and Optics |
| author_sort |
buglak, andrey a. |
| spelling |
Buglak, Andrey A. Pomogaev, Vladimir A. Kononov, Alexei I. 0020-7608 1097-461X Wiley Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics, and Optics http://dx.doi.org/10.1002/qua.25995 <jats:title>Abstract</jats:title><jats:p>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.</jats:p> Predicting absorption spectra of silver‐ligand complexes International Journal of Quantum Chemistry |
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International Journal of Quantum Chemistry |
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| title |
Predicting absorption spectra of silver‐ligand complexes |
| title_unstemmed |
Predicting absorption spectra of silver‐ligand complexes |
| title_full |
Predicting absorption spectra of silver‐ligand complexes |
| title_fullStr |
Predicting absorption spectra of silver‐ligand complexes |
| title_full_unstemmed |
Predicting absorption spectra of silver‐ligand complexes |
| title_short |
Predicting absorption spectra of silver‐ligand complexes |
| title_sort |
predicting absorption spectra of silver‐ligand complexes |
| topic |
Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics, and Optics |
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http://dx.doi.org/10.1002/qua.25995 |
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2019 |
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<jats:title>Abstract</jats:title><jats:p>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.</jats:p> |
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| author | Buglak, Andrey A., Pomogaev, Vladimir A., Kononov, Alexei I. |
| author_facet | Buglak, Andrey A., Pomogaev, Vladimir A., Kononov, Alexei I., Buglak, Andrey A., Pomogaev, Vladimir A., Kononov, Alexei I. |
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| description | <jats:title>Abstract</jats:title><jats:p>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.</jats:p> |
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| series | International Journal of Quantum Chemistry |
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| spelling | Buglak, Andrey A. Pomogaev, Vladimir A. Kononov, Alexei I. 0020-7608 1097-461X Wiley Physical and Theoretical Chemistry Condensed Matter Physics Atomic and Molecular Physics, and Optics http://dx.doi.org/10.1002/qua.25995 <jats:title>Abstract</jats:title><jats:p>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.</jats:p> Predicting absorption spectra of silver‐ligand complexes International Journal of Quantum Chemistry |
| spellingShingle | Buglak, Andrey A., Pomogaev, Vladimir A., Kononov, Alexei I., International Journal of Quantum Chemistry, Predicting absorption spectra of silver‐ligand complexes, Physical and Theoretical Chemistry, Condensed Matter Physics, Atomic and Molecular Physics, and Optics |
| title | Predicting absorption spectra of silver‐ligand complexes |
| title_full | Predicting absorption spectra of silver‐ligand complexes |
| title_fullStr | Predicting absorption spectra of silver‐ligand complexes |
| title_full_unstemmed | Predicting absorption spectra of silver‐ligand complexes |
| title_short | Predicting absorption spectra of silver‐ligand complexes |
| title_sort | predicting absorption spectra of silver‐ligand complexes |
| title_unstemmed | Predicting absorption spectra of silver‐ligand complexes |
| topic | Physical and Theoretical Chemistry, Condensed Matter Physics, Atomic and Molecular Physics, and Optics |
| url | http://dx.doi.org/10.1002/qua.25995 |