NMR and NQR parameters of ethanol crystal

TL;DR

This paper computes NMR and NQR parameters of ethanol crystal using advanced density functional theory models, analyzing structural variations and their effects on spectra to enhance understanding of ethanol's solid-state properties.

Contribution

It introduces a comprehensive computational analysis of ethanol crystal's NMR and NQR parameters using PAW and GIPAW methods with various structural models and Van der Waals corrections.

Findings

Computed electric field gradients and chemical shielding tensors for ethanol crystal.

Analyzed effects of structural optimization and Van der Waals corrections on spectra.

Provided infrared spectra for multiple structural models.

Abstract

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.