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Cited by 45Terahertz technology and applicationsAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical Studies

PDielec: The calculation of infrared and terahertz absorption for powdered crystals

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Kendrick, John, Burnett, Andrew D.·2016·Journal of Computational Chemistry
DOI 10.1002/jcc.24344PMC PMC5074290
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Abstract

The Python package PDielec is described, which calculates the infrared absorption characteristics of a crystalline material supported in a non‐absorbing medium. PDielec post processes solid‐state quantum mechanical and molecular mechanical calculations of the phonons and dielectric response of the crystalline material. Using an effective medium method, the package calculates the internal electric field arising from different particle morphologies and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field. The theory of the approach is described, followed by a description of the implementation within PDielec. Finally, a section providing several examples of its application is given. © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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Authors
Kendrick, J., & Burnett, A. D.
Affiliations
  • University of Bradford (GB)
  • University of Leeds (GB)
Corresponding author
Burnett, Andrew D.
ORCID
Venue
Journal of Computational Chemistry
Publisher
Wiley
Published
2016-04-13
Volume
37
Issue
16
Pages
1491-1504
ISSN
  • 0192-8651 (ISSN-L)
  • 1096-987X
DOI
10.1002/jcc.24344
PMC
PMC5074290
OpenAlex
W2338082312
Cited by
45
References
42
Citations by year
2026: 1 · 2025: 8 · 2024: 7 · 2023: 4 · 2022: 4 · 2021: 6 · 2020: 3 · 2019: 3 · 2018: 3 · 2017: 4 · 2016: 2
FWCI
1.85
Type
journal article
Language
en
Open access
Licence
Locations
  • Journal of Computational Chemistry (publishedVersion, cc-by)
  • PubMed Central (publishedVersion, cc-by)
  • PubMed (publishedVersion)
  • White Rose Research Online (University of Leeds, The University of Sheffield, University of York) (acceptedVersion)
Funders
Engineering and Physical Sciences Research Council (EP/I026657/1)
Topics
  • Physical Sciences › Engineering › Electrical and Electronic Engineering › Terahertz technology and applications
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
  • Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Spectroscopy and Quantum Chemical Studies
Keywords
infrared absorption, terahertz absorption, effective medium method, built-in electric field, dielectric response, particle morphology, absorption intensity

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