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Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds
The recent implementation of the computation of IR intensities beyond the double-harmonic approximation [Bloino, J.; Barone, V. J. Chem. Phys. 2012, 136, 124108] paved the route to routine calculations of infrared spectra for a wide set of molecular systems. Halogenated organic compounds represent a...
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| Publicado no: | J Chem Phys |
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| Main Authors: | , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4604659/ https://ncbi.nlm.nih.gov/pubmed/23968095 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4817401 |
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