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Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles

We present a computational analysis of the terahertz spectra of the monoclinic and the orthorhombic polymorphs of 2,4,6-trinitrotoluene. Very good agreement with experimental data is found when using density functional theory that includes Tkatchenko–Scheffler pair-wise dispersion interactions. Furt...

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Detalles Bibliográficos
Autores principales:	Azuri, Ido, Hirsch, Anna, Reilly, Anthony M, Tkatchenko, Alexandre, Kendler, Shai, Hod, Oded, Kronik, Leeor
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Beilstein-Institut 2018
Materias:	Full Research Paper
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5815306/ https://www.ncbi.nlm.nih.gov/pubmed/29507643 http://dx.doi.org/10.3762/bjoc.14.26

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