An Effective Semiclassical Approach to IR Spectroscopy
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115 (2018)] consists in the possibility to avoid state-to-state calcul...
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| creator | Micciarelli, Marco Gabas, Fabio Conte, Riccardo Ceotto, Michele |
| description | We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115 (2018)] consists in 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 semiclassical IR spectra including quantum effects and anharmonicities for both frequencies and intensities can be obtained starting from semiclassical power spectra. The approach is first tested against the water molecule, and then applied to the 10-atom glycine aminoacid. |
| doi_str_mv | 10.48550/arxiv.1905.05433 |
| format | Article |
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| subjects | Absorption spectra Anharmonicity Glycine Infrared radiation Infrared spectroscopy Mathematical analysis Molecular dynamics Physics - Chemical Physics Power spectra Spectrum analysis Vibrational states Water chemistry |
| title | An Effective Semiclassical Approach to IR Spectroscopy |
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