Infrared spectra, integrated band intensities, and anharmonic force field of H2C=CHF.
The gas-phase infrared spectra of vinyl fluoride, H(2)C=CHF, have been examined at medium resolution in the range 400-8000 cm(-1). The assignment of the absorptions in terms of fundamental, overtone, and combination bands, assisted by quantum chemical calculations, is consistent all over the region investigated. Spectroscopic parameters, obtained from the analysis of partially resolved rotational structure of some bands, have been derived and compared with the corresponding calculated values. Accurate values of integrated band intensities have also been determined for the first time. High-level ab initio calculations with large basis sets have been performed. Correlated harmonic force fields have been obtained from coupled cluster CCSD(T) calculations with the cc-pVQZ basis set, while anharmonic force constants have been computed employing the less resource demanding cc-pVTZ basis set. A good agreement between the computed and the experimental data has been obtained including those for the integrated infrared band intensities.
Stoppa
Paolo
P
Dipartimento di Chimica Fisica, Università Ca' Foscari di Venezia, Calle Larga S. Marta 2137, I-30123 Venezia, Italy. stoppa@unive.it
Pietropolli Charmet
Andrea
A
Tasinato
Nicola
N
Giorgianni
Santi
S
Gambi
Alberto
A