Kendrick, J orcid.org/0000-0002-9973-237X and Burnett, AD orcid.org/0000-0003-2175-1893 (2020) Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate. Journal of Infrared, Millimeter and Terahertz Waves, 41 (4). pp. 382-413. ISSN 1866-6892
Abstract
A number of DFT programs with various combinations of pseudo-potentials and van der Waals’ dispersive corrections have been used to optimize the structure of sodium peroxodisulfate, Na2(SO4)2, and to calculate the infrared, attenuated total reflectance and terahertz absorption spectra 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, k-point integration grid and the energy cutoff. A comparison is made between the Maxwell-Garnett (MG) and Bruggeman effective medium methods used to account for the effect of crystal shape on the predicted spectrum. Possible scattering of light by air inclusions in the sample and by larger particles of Na2(SO4)2 is also considered using the Mie method. The results of the calculations are compared with experimental measurements of the transmission and attenuated total reflection spectra.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © The Author(s) 2019. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. |
Keywords: | Terahertz; Density functional theory; Spectroscopy; Infrared; Phonon |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Funding Information: | Funder Grant number EPSRC (Engineering and Physical Sciences Research Council) EP/P007449/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 30 Oct 2019 16:16 |
Last Modified: | 17 Dec 2024 15:04 |
Status: | Published |
Publisher: | Springer |
Identification Number: | 10.1007/s10762-019-00643-8 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:152740 |
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- Kendrick, J and Burnett, AD Exploring the Reliability of DFT Calculations of the Infrared and Terahertz Spectra of Sodium Peroxodisulfate. (deposited 30 Oct 2019 16:16) [Currently Displayed]
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