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Anharmonic Infrared Spectra of Thermally Excited Pyrene (C(16)H(10)): A Combined View of DFT-Based GVPT2 with AnharmonicCaOs, and Approximate DFT Molecular dynamics with DemonNano

The study of the Aromatic Infrared Bands (AIBs) in astronomical environments has opened interesting spectroscopic questions on the effect of anharmonicity on the infrared (IR) spectrum of hot polycyclic aromatic hydrocarbons (PAHs) and related species in isolated conditions. The forthcoming James We...

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Vydáno v:J Mol Spectrosc
Hlavní autoři: Chakraborty, Shubhadip, Mulas, Giacomo, Rapacioli, Mathias, Joblin, Christine
Médium: Artigo
Jazyk:Inglês
Vydáno: 2021
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7611198/
https://ncbi.nlm.nih.gov/pubmed/34257467
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jms.2021.111466
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