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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: | , , , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2021
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| 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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