M. Milinkovic, G. Bilalbegovic
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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http://arxiv.org/abs/1202.3081
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