Computational methods for the assignment of vibrational modes in crystalline materials

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. New York, US, Springer pp. 151-190. (Springer Series in Optical Sciences, 171). (doi:10.1007/978-3-642-29564-5_7).


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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.

Item Type: Book Section
Digital Object Identifier (DOI): doi:10.1007/978-3-642-29564-5_7
ISBNs: 9783642295638 (print)
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
ePrint ID: 344190
Date :
Date Event
Date Deposited: 16 Oct 2012 11:27
Last Modified: 17 Apr 2017 16:31
Further Information:Google Scholar

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