The (CH2)2O鈭扝2O Hydrogen Bonded Complex. Ab Initio Calculations and Fourier Transform Infrared Spectroscopy from Neon Matrix and a New Supersonic Jet Experiment Couple
A series of hydrogen bonded complexes involving oxirane and water molecules have been studied. In this paper we report on the vibrational study of the oxirane鈭抴ater complex (CH2)2O鈭扝2O. Neon matrix experiments and ab initio anharmonic vibrational calculations have been performed, providing a consistent set of vibrational frequencies and anharmonic coupling constants. The implementation of a new large flow supersonic jet coupled to the Bruker IFS 125 HR spectrometer at the infrared AILES beamline of the French synchrotron SOLEIL (Jet-AILES) enabled us to record first jet-cooled Fourier transform infrared spectra of oxirane鈭抴ater complexes at different resolutions down to 0.2 cmp>鈭?p>. Rovibrational parameters and a lower bound of the predissociation lifetime of 25 ps for the v(OH)b = 1 state have been derived from the rovibrational analysis of the 谓(OH)b band contour recorded at respective rotational temperatures of 12 K (Jet-AILES) and 35 K (LADIR jet).