Spectroscopic Characterization Of The Ethyl Radical-Water Complex

An ab initio investigation has been employed to determine the structural and spectroscopic parameters, such as rotational constants, vibrational frequencies, vertical excitation energies, and the stability of the ethyl-water complex. The ethyl-water complex has a binding energy of 1.15 kcal.mol(-1). The interaction takes place between the hydrogen of water and the unpaired electron of the radical. This interaction is found to produce a red shift in the OH stretching bands of water of ca. 84 cm(-1), and a shift of all UV absorption bands to higher energies. Published by AIP Publishing.