An effective semiclassical approach to IR spectroscopy

We present a novel approach to calculate molecular infrared (IR) spectra based on semiclassical (SC) molecular dynamics. The main advance from a previous SC method [M. Micciarelli et al. J. Chem. Phys. 149, 064115 (2018)] consists of the possibility to avoid state-to-state calculations making applic...

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Veröffentlicht in:	The Journal of chemical physics 2019-05, Vol.150 (18), p.184113-184113
Hauptverfasser:	Micciarelli, Marco, Gabas, Fabio, Conte, Riccardo, Ceotto, Michele
Format:	Artikel
Sprache:	eng
Schlagworte:	Absorption spectra Anharmonicity Glycine Infrared spectra Infrared spectroscopy Mathematical analysis Molecular dynamics Power spectra Spectrum analysis Vibrational states Water chemistry
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