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 applications to systems characterized by sizable densities of vibrational states feasible. Furthermore, this new method accounts not only for positions and intensities of the several absorption bands which make up the IR spectrum but also for their shapes. We show that accurate SC IR spectra including quantum effects and anharmonicities for both frequencies and intensities can be obtained starting from SC power spectra. The approach is first tested against the water molecule and then applied to the 10-atom glycine amino acid.
An effective semiclassical approach to IR spectroscopy / M. Micciarelli, F. Gabas, R. Conte, M. Ceotto. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 150:18(2019 May 14). [10.1063/1.5096968]
An effective semiclassical approach to IR spectroscopy
M. Micciarelli
Primo
;F. GabasSecondo
;R. ContePenultimo
;M. Ceotto
Ultimo
2019
Abstract
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 applications to systems characterized by sizable densities of vibrational states feasible. Furthermore, this new method accounts not only for positions and intensities of the several absorption bands which make up the IR spectrum but also for their shapes. We show that accurate SC IR spectra including quantum effects and anharmonicities for both frequencies and intensities can be obtained starting from SC power spectra. The approach is first tested against the water molecule and then applied to the 10-atom glycine amino acid.File | Dimensione | Formato | |
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