Andrea Pietropolli Charmet

TL;DR: This work simulates the IR spectra of eight halogenated molecules, 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.

TL;DR: The present results suggest CH(2)F(2), providing basic data for its atmospheric modeling, as a prototype molecule to test ab initio calculations and theoretical models.

TL;DR: The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane provided the basic data to model the atmospheric behavior of this greenhouse gas and was used to validate the spectroscopic predictions yielded by the HDCPT2 approach.

TL;DR: The self-broadening and integrated absorption coefficients for several lines in the nu(1) band spectral region around 9.2 mum are determined and the vibrational cross sections of the three fundamental bands measured from the spectra recorded at a resolution of 0.2 cm(-1).

TL;DR: In this paper, the authors presented a benchmark study on the calculation of the sextic centrifugal distortion constants employing cubic force fields computed by means of density functional theory (DFT).