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ABSTRACT:
SUBMITTER: Carnimeo I
PROVIDER: S-EPMC4604659 | biostudies-literature | 2013 Aug
REPOSITORIES: biostudies-literature
Carnimeo Ivan I Puzzarini Cristina C Tasinato Nicola N Stoppa Paolo P Charmet Andrea Pietropolli AP Biczysko Malgorzata M Cappelli Chiara C Barone Vincenzo V
The Journal of chemical physics 20130801 7
The recent implementation of the computation of infrared (IR) intensities beyond the double-harmonic approximation [J. Bloino and V. Barone, J. Chem. Phys. 136, 124108 (2012)] paved the route to routine calculations of infrared spectra for a wide set of molecular systems. Halogenated organic compounds represent an interesting class of molecules, from both an atmospheric and computational point of view, due to the peculiar chemical features related to the halogen atoms. In this work, we simulate ...[more]