Computational methods for the assignment of vibrational modes in crystalline materials
Computational methods for the assignment of vibrational modes in crystalline materials
In this chapter we provide a description of the computational tools used for the calculation of the terahertz absorption spectrum of a crystalline material, with a particular focus on molecular crystals. We explain using examples why it is not correct to use the normal modes of vibration of an isolated molecule to understand the vibrational spectrum of a material in the terahertz range, but that the features in this spectral region are largely related to intermolecular interactions. It is, therefore, necessary to use methods that consider the periodicity of the crystal structure. We describe the two main methods used for the calculation of the vibrational frequencies and their absorption intensities of a crystal: lattice dynamics and molecular dynamics, providing examples showing the benefits and limitations of each method.
THz-TDS - Terahertz spectroscopy explained - Terahertz spectroscopy reviewed - Terahertz time-domain spectroscopy - Terahertz tomography - fractional Fourier transformation - materials characeriza - nonlinear Terahertz spectroscopy - optical constants and dispersion relations - pump-probe spectroscopy, reflection terahertz radiation, transmission terahertz radiation, vibrational modes crystalline materials, waveguide spectroscopy
978-3-642-29563-8
151-190
Tomerini, Daniele
a13fe49b-f28f-4c39-baf9-85b6a4246299
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
2013
Tomerini, Daniele
a13fe49b-f28f-4c39-baf9-85b6a4246299
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Tomerini, Daniele and Day, Graeme M.
(2013)
Computational methods for the assignment of vibrational modes in crystalline materials.
In,
Peiponen, Kai-Erik, Zeitler, Axel and Kuwata-Gonokami, Makoto
(eds.)
Terahertz Spectroscopy and Imaging.
(Springer Series in Optical Sciences, 171)
New York, US.
Springer, .
(doi:10.1007/978-3-642-29564-5_7).
Record type:
Book Section
Abstract
In this chapter we provide a description of the computational tools used for the calculation of the terahertz absorption spectrum of a crystalline material, with a particular focus on molecular crystals. We explain using examples why it is not correct to use the normal modes of vibration of an isolated molecule to understand the vibrational spectrum of a material in the terahertz range, but that the features in this spectral region are largely related to intermolecular interactions. It is, therefore, necessary to use methods that consider the periodicity of the crystal structure. We describe the two main methods used for the calculation of the vibrational frequencies and their absorption intensities of a crystal: lattice dynamics and molecular dynamics, providing examples showing the benefits and limitations of each method.
This record has no associated files available for download.
More information
Published date: 2013
Keywords:
THz-TDS - Terahertz spectroscopy explained - Terahertz spectroscopy reviewed - Terahertz time-domain spectroscopy - Terahertz tomography - fractional Fourier transformation - materials characeriza - nonlinear Terahertz spectroscopy - optical constants and dispersion relations - pump-probe spectroscopy, reflection terahertz radiation, transmission terahertz radiation, vibrational modes crystalline materials, waveguide spectroscopy
Organisations:
Computational Systems Chemistry
Identifiers
Local EPrints ID: 344190
URI: http://eprints.soton.ac.uk/id/eprint/344190
ISBN: 978-3-642-29563-8
PURE UUID: 22aa28e0-623e-40ec-abd2-82968a6ad262
Catalogue record
Date deposited: 16 Oct 2012 11:27
Last modified: 15 Mar 2024 03:44
Export record
Altmetrics
Contributors
Author:
Daniele Tomerini
Editor:
Kai-Erik Peiponen
Editor:
Axel Zeitler
Editor:
Makoto Kuwata-Gonokami
Download statistics
Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.
View more statistics
