Prediction of absolute infrared intensities for the fundamental vibrations of H2O2

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Abstract
Absolute infrared intensities are predicted for the vibrational bands of gas-phase H2O2, using a hydrogen atomic polar tensor transferred from the hydroxyl hydrogen atom of CH3OH. These predicted intensities are compared with intensities predicted using a hydrogen atomic polar tensor transferred from H2O. The predicted relative intensities agree well with published spectra of gas-phase H2O2, and the predicted absolute intensities are expected to be accurate to within at least a factor of 2. Among the vibrational degrees of freedom, the antisymmetric O–H bending mode ν6 is found to be the strongest with a calculated intensity of 60.5 km mole−1. The torsional band, a consequence of hindered rotation, is found to be the most intense fundamental with a predicted intensity of 120 km mole−1. These results are compared with the recent absolute intensity determinations for the ν6 band.

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