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Dependence upon charge of the vibrational spectra of small Polycyclic Aromatic Hydrocarbon clusters: the example of pyrene
Infrared spectra are computed for neutral and cationic clusters of Polycyclic Aromatic Hydrocarbon clusters, namely [Formula: see text] , using the Density Functional based Tight Binding scheme combined with a Configuration Interaction scheme (DFTB-CI) in the double harmonic approximation. Cross-com...
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| Publicado en: | Eur Phys J D At Mol Opt Phys |
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| Autores principales: | , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2020
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7116754/ https://ncbi.nlm.nih.gov/pubmed/33597829 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1140/epjd/e2020-10081-0 |
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