Anharmonic Infrared Spectra of Thermally Excited Pyrene(C${}_{16}$H${}_{10}$): the combined view of DFT-based GVPT2 with AnharmonicCaOs and approximate DFT molecular dynamics with DemonNano

Shubhadip Chakraborty, Giacomo Mulas, Mathias Rapacioli +1

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) spec…