PDielec : The calculation of infrared and terahertz absorption for powdered crystals
© 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 37(2016), 16 vom: 15. Juni, Seite 1491-504 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2016
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article effective medium theory infrared spectroscopy permittivity phonon solid state DFT terahertz spectroscopy |
| Zusammenfassung: | © 2016 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc. 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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| Beschreibung: | Date Completed 19.07.2018 Date Revised 09.01.2021 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.24344 |