Wydział Chemii

Ivan Carnimeo

Cristina Puzzarini

Nicola Tasinato

Paolo Stoppa

Andrea Pietropolli Charmet

Małgorzata Biczysko

Chiara Cappelli

Vincenzo Barone

2013

Journal of Chemical Physics

139

074310/1-074310/16

10.1063/1.4817401

Naukowa

Angielski

Artykuł

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 the IR spectra of eight halogenated molecules (CH₂F₂, CHBrF₂, CH₂DBr, CF₃Br, CH₂CHF, CF₂CFCl, cis-CHFCHBr, cis-CHFCHI), using two common hybrid and double-hybrid density functionals in conjunction with both double- and triple-ζ quality basis sets (SNSD and cc-pVTZ) as well as employing the coupled-cluster theory with basis sets of at least triple-ζ quality. Finally, we compare our results with available experimental spectra, with the aim of checking the accuracy and the performances of the computational approaches.

http://dx.doi.org/10.1063/1.4817401

https://www.aip.org/