Anharmonic Infrared Spectra of Thermally Excited Pyrene (C₁₆H₁₀): A Combined View of DFT-Based GVPT2 with AnharmonicCaOs, and Approximate DFT Molecular dynamics with DemonNano.

ABSTRACT: 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 Webb Space Telescope will unveil unprecedented spatial and spectral details in the AIB spectrum; significant advancement is thus necessary now to model the infrared emission of PAHs, their presumed carriers, with enough detail to exploit the information content of the AIBs. This requires including anharmonicity in such models, and to do so systematically for all species included, requiring a difficult compromise between accuracy and efficiency. We performed a benchmark study to compare the

SUBMITTER: Chakraborty S 

PROVIDER: S-EPMC7611198 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature