Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds

作者：Carnimeo Ivan^*; Puzzarini Cristina; Tasinato Nicola; Stoppa Paolo; Charmet Andrea Pietropolli; Biczysko Malgorzata; Cappelli Chiara; Barone Vincenzo

来源：Journal of Chemical Physics, 2013, 139(7): 074310.

DOI：10.1063/1.4817401

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-zeta quality basis sets (SNSD and cc-pVTZ) as well as employing the coupled-cluster theory with basis sets of at least triple-zeta quality. Finally, we compare our results with available experimental spectra, with the aim of checking the accuracy and the performances of the computational approaches.

• 出版日期2013-8-21