Vibrational spectrum of I −(H 2O)

Abstract

The infrared spectrum of the ionic cluster I −(H 2O) was recorded from 3170 to 3800 cm −1 by vibrational predissociation spectroscopy. A strong multiplet observed at 3415 cm −1 and a narrow band at 3710 cm −1 were assigned as a hydrogen-bonded OH stretch and free OH stretch respectively, indicating that H 2O forms a single hydrogen bond with the iodide anion. Ab initio vibrational frequencies and intensities were computed at the second-order Møller-Plesset (MP2) level for the minimum energy configuration, a nearly linear hydrogen-bonded isomer, and for a low-lying saddlepoint, a symmetric C 2v bridged isomer. The spectrum predicted for the hydrogen-bonded isomer agreed well with experiment.