NMR and NQR parameters of ethanol crystal

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...

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Bibliographic Details
Published in:arXiv.org 2012-02
Main Authors: Milinkovic, M, Bilalbegovic, G
Format: Article
Language:English
Subjects:
Crystal structure
Density functional theory
Electric fields
Empirical analysis
Ethanol
Infrared spectra
Metals
NMR
Nuclear magnetic resonance
Organic chemistry
Shielding
Tensors
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Summary: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:2331-8422
DOI:10.48550/arxiv.1202.3081