Infrared Spectrum and Force Field of Crystalline Hydrogen Peroxide

Abstract

The infrared spectrum of crystalline and vitreous hydrogen peroxide was studied from 300 cm—1 to 4000 cm—1. A normal coordinate analysis of the tetragonal crystal with four molecules/unit cell is given. The hydrogen bonds are only slightly weaker than in H2O but the O–H linewidths are only 80 cm—1. From the coupled motion of the torsion and the high-frequency libration, the torsional frequency in the gas is estimated to be about 230 cm—1.