High-resolution infrared spectrum of hydrogen peroxide: The ν6 fundamental band

Abstract The infrared spectrum of the ν6 asymmetric deformation band of hydrogen peroxide (H2O2) was studied in the region 1100–1350 cm−1 using the two techniques of Fourier transform spectroscopy at 0.02 cm−1 resolution and tunable diode laser spectroscopy at Doppler-limited resolution. Details of the wavelength calibration procedures adopted are discussed. For the first time, accurate values of the molecular parameters of this torsionally doubled, vibrational band were obtained. A total of 708 assigned transitions have been analyzed to yield a set of 14 rovibrational constants for the lower torsion-vibration level (SD = 0.00487 cm−1) and 13 rovibrational constants for the upper torsion-vibration level (SD = 0.00382 cm−1). These hybrid bands are primarily A type with band centers at 1264.5812 ± 0.0009 and 1273.6830 ± 0.0009 cm−1. Because of the absence of observed perturbations, the derived molecular constants can be used to calculate transition frequencies with a high degree of accuracy up to Ka = 6.

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