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Velizhanin KA, Kilina S, Sewell TD, et al. First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal. J Phys Chem B. 2008;112(42):13252-7doi: 10.1021/jp804980a.
Velizhanin, K. A., Kilina, S., Sewell, T. D., & Piryatinski, A. (2008). First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal. The journal of physical chemistry. B, 112(42), 13252-7. https://doi.org/10.1021/jp804980a
Velizhanin, Kirill A, et al. "First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal." The journal of physical chemistry. B vol. 112,42 (2008): 13252-7. doi: https://doi.org/10.1021/jp804980a
Velizhanin KA, Kilina S, Sewell TD, Piryatinski A. First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal. J Phys Chem B. 2008 Oct 23;112(42):13252-7. doi: 10.1021/jp804980a. Epub 2008 Sep 27. PMID: 18821785.
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J Phys Chem B. 2008 Oct 23;112(42):13252-7. doi: 10.1021/jp804980a. Epub 2008 Sep 27.

First-principles-based calculations of vibrational normal modes in polyatomic materials with translational symmetry: application to PETN molecular crystal.

The journal of physical chemistry. B

Kirill A Velizhanin, Svetlana Kilina, Thomas D Sewell, Andrei Piryatinski

Affiliations

  1. Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

PMID: 18821785 DOI: 10.1021/jp804980a

Abstract

Numerical studies of vibrational energy transport and associated (non)linear infrared and Raman response in polyatomic materials require knowledge of the multidimensional vibrational potential-energy surface and the ability to perform normal-mode analysis on that potential. The presence of translational symmetry, as in crystals, leads to the observed dispersion of the unit cell normal modes and has to be accounted for in calculations of energy transfer rates and other spectroscopic quantities. Here we report on the implementation of a computational approach that combines the generalized supercell method and density functional theory electronic structure calculations to investigate the vibrational structure in translationally symmetric materials containing relatively large numbers of atoms in the unit cell (58 atoms in the present study). The method is applied to calculate the phonon and vibron dispersion relations and the vibrational density of states in pentaerythritol tetranitrate (PETN) molecular crystal which is an important energetic material. The results set the stage for future investigations of vibrational energy transport and associated nonlinear spectroscopic signatures in this class of materials.

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