NMR and NQR parameters of ethanol crystal

Details NMR and NQR parameters of ethanol crystal NMR and NQR parameters of ethanol crystal

2012-02-14

arxiv.org/abs/1202.3081v1

Chem. Phys. Lett. 531 (2012) 105

Physics

Condensed Matter

Materials Science

Scientific paper

10.1016/j.cplett.2012.02.043

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.

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