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J Chem Phys. 2014 Mar 14;140(10):104508. doi: 10.1063/1.4866896.

Calculation of anharmonic couplings and THz linewidths in crystalline PETN.

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1
Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600, USA.

Abstract

We have developed a method for calculating the cubic anharmonic couplings in molecular crystals for normal modes with the zero wave vector in the framework of classical mechanics, and have applied it, combined with perturbation theory, to obtain the linewidths of all infrared absorption lines of crystalline pentaerythritol tetranitrate in the terahertz region (<100 cm(-1)). Contributions of the up- and down-conversion processes to the total linewidth were calculated. The computed linewidths are in qualitative agreement with experimental data and the results of molecular dynamics simulations. Quantum corrections to the linewidths in the terahertz region are shown to be negligible.

PMID:
24628183
DOI:
10.1063/1.4866896
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