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Data associated with the calculation of the infrared and terahertz spectrum of sodium peroxodisulfate.

Kendrick, John and Burnett, Andrew (2019) Data associated with the calculation of the infrared and terahertz spectrum of sodium peroxodisulfate. University of Leeds. [Dataset]

Dataset description

The data included in this dataset has been generated by a number of DFT programs with various combinations of pseudo-potentials and van der Waals' dispersive corrections which have been used to optimize the structure of sodium peroxodisulfate, and to calculate the infra-red and terahertz absorption spectrum of the powdered crystal. Comparison of the results from the different methods highlights the problems of calculating the absorption spectrum reliably. In particular the low frequency phonon modes are especially sensitive to the choice of grids to represent the wavefunction or the charge distribution. Using PDielec a comparison is made between the Maxwell-Garnett and Bruggeman effective medium methods used to account for the effect of crystal shape on the predicted spectrum. Possible scattering of light by larger particles is considered using the Mie method. Pdielec python scripts used for these comparisons are included within this datatset. The results of the calculations are compared with experimental measurements of the terahertz, transmission infra-red and attenuated total reflection infrared spectra of sodium peroxodisulfate .

Additional information: This data is associated with a paper undergoing peer review and may change. The DOI will be minted once the data is finalised. 2019/12/22 - there is a more up to date version of the dataset avialable http://archive.researchdata.leeds.ac.uk/594/
Subjects: F000 - Physical sciences > F100 - Chemistry
F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry
F000 - Physical sciences > F300 - Physics > F320 - Chemical physics
F000 - Physical sciences > F300 - Physics > F320 - Chemical physics > F321 - Solid-state physics
F000 - Physical sciences > F300 - Physics > F340 - Mathematical & theoretical physics > F343 - Computational physics
Divisions: Faculty of Mathematics and Physical Sciences > School of Chemistry
Related resources:
LocationType
https://doi.org/10.5281/zenodo.2529047Software
License: Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited: 02 Jul 2019 16:30
URI: https://archive.researchdata.leeds.ac.uk/id/eprint/538

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