DFT normal modes of vibration of the Au20 cluster
The vibrational spectrum of the tetrahedral Au20 cluster was calculated using density functional theory (DFT) with two different approximations: the hybrid-B3LYP and GGA-BP86. The normal modes of vibration obtained were classified according to the irreducible representations of the Td group. The cal...
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| Veröffentlicht in: | Revista Mexicana de Física |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Sociedad Mexicana de Física A.C.
2008
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| Schlagworte: | |
| Online-Zugang: | https://www.redalyc.org/articulo.oa?id=57016047008 |
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