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Title: Calculation of anharmonic couplings and THz linewidths in crystalline PETN

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{sup −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.
Authors:
; ;  [1]
  1. Department of Chemistry, University of Missouri-Columbia, Columbia, Missouri 65211-7600 (United States)
Publication Date:
OSTI Identifier:
22253463
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 10; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ABSORPTION; CLASSICAL MECHANICS; COUPLINGS; LINE WIDTHS; MOLECULAR CRYSTALS; MOLECULAR DYNAMICS METHOD; PERTURBATION THEORY; PETN; SIMULATION