The energetic of (CH2F2)2 investigated by TDL IR spectroscopy and DFT computations: From collision induced relaxation of ro-vibrational transitions to non-covalent interactions.

Difluoromethane (CH2F2) is an atmospheric pollutant presenting strong absorptions within the 8-12 μm atmospheric window, hence it can contribute to global warming. Its dimer, (CH2F2)2, is bound through weak hydrogen bonds (wHBs). Theoretically, wHBs are of paramount importance in biological systems, though their modeling at density functional theory (DFT) level requires dispersion correlations to be accounted for.

An integrated experimental and quantum-chemical investigation on the vibrational spectra of chlorofluoromethane.

The vibrational analysis of the gas-phase infrared spectra of chlorofluoromethane (CH2ClF, HCFC-31) was carried out in the range 200-6200 cm(-1). The assignment of the absorption features in terms of fundamental, overtone, combination, and hot bands was performed on the medium-resolution (up to 0.2 cm(-1)) Fourier transform infrared spectra.

Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds.

The recent implementation of the computation of infrared (IR) intensities beyond the double-harmonic approximation [J. Bloino and V. Barone, J.

Toward a complete understanding of the vinyl fluoride spectrum in the atmospheric region.

A deep and comprehensive investigation of the vinyl fluoride (CH(2)CHF) spectrum in the atmospheric window around 8.7 μm is presented. At first, the ro-vibrational patterns are modelled to an effective Hamiltonian, which also takes into account the coupling of the C-F stretching vibration, ν(7), with the neighbouring vibrational combination ν(9)+ν(12).