Abstract
Theoretical infrared spectra of ice XI at 4 and 40K were obtained by Car–Parrinello molecular dynamics calculations and evaluating the dipole moment using maximally-localized Wannier functions. In order to improve the agreement between theoretical and experimental spectra, the Kramers–Kronig relations were applied. Based on analysis of power and polarization spectra the assignment of modes was carried out. The results were compared with experimental and theoretical spectra of ice XI, performed by other authors. Such simulations can be very useful while investigating the existence of ice XI in space.
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