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...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Beilstein-Institut
2018-02-01
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| Series: | Beilstein Journal of Organic Chemistry |
| Subjects: | |
| Online Access: | https://doi.org/10.3762/bjoc.14.26 |