NMR and NQR parameters of ethanol crystal

[Display omitted] ► NMR/NQR parameters and infrared spectra of the ethanol crystal are calculated. ► Atomic positions from the X-ray experiment by Jonsson are included. ► Differences between DFT-optimized atom positions and Jonsson’s ones exist. ► The van der Waals correction is not important. Elect...

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Bibliographic Details
Published in:Chemical physics letters 2012-04, Vol.531, p.105-109
Main Authors: Milinković, M., Bilalbegović, G.
Format: Article
Language:English
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Summary:[Display omitted] ► NMR/NQR parameters and infrared spectra of the ethanol crystal are calculated. ► Atomic positions from the X-ray experiment by Jonsson are included. ► Differences between DFT-optimized atom positions and Jonsson’s ones exist. ► The van der Waals correction is not important. Electric field gradients and chemical shielding tensors of the stable monoclinic crystal phase of ethanol are computed. The projector-augmented wave (PAW) and gauge-including projector-augmented wave (GIPAW) models in the periodic plane-wave density functional theory are used. The crystal data from X-ray measurements, as well as the structures where either all atomic, or only hydrogen atom positions are optimized in the density functional theory are analyzed. These structural models are also studied by including the semi-empirical van der Waals correction to the density functional theory. Infrared spectra of these five crystal models are calculated.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2012.02.043