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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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Detalhes bibliográficos
Publicado no:Eur Phys J D At Mol Opt Phys
Main Authors: Dontot, Léo, Spiegelman, Fernand, Zamith, Sébastien, Rapacioli, Mathias
Formato: Artigo
Idioma:Inglês
Publicado em: 2020
Assuntos:
Acesso em linha: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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