A Matrix Isolation and ab Initio Study of the Hydrogen Peroxide Dimer

Abstract

The infrared spectrum of the hydrogen peroxide dimer has been studied in argon matrices at 17 K. The spectra have been assigned from concentration dependencies, experiments with different H/D ratios, photolysis experiments, and quantum chemical ab initio SCF calculations. The dimer has a cyclic structure with both components acting as hydrogen bond donors and as hydrogen bond acceptors. There is a significant coupling between the two bonded OH stretches in the two molecules and a relatively strong coupling between the corresponding HOO bends.