An effective semiclassical approach to IR spectroscopy.
J Chem Phys
; 150(18): 184113, 2019 May 14.
Article
en En
| MEDLINE
| ID: mdl-31091908
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.
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1
Colección:
01-internacional
Banco de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2019
Tipo del documento:
Article
País de afiliación:
Italia