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

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.

SUBMITTER: Kendrick J

PROVIDER: S-EPMC5074290 | biostudies-literature | 2016 Jun

REPOSITORIES: biostudies-literature

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

Kendrick John J Burnett Andrew D AD

Journal of computational chemistry 20160413 16

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 ...[more]

PMID: 27074733

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