Prediction of absolute infrared intensities for the fundamental vibrations of H2O2

Details Prediction of absolute infrared intensities for the fundamental vibrations of H2O2 Prediction of absolute infrared intensities for the fundamental vibrations of H2O2

Aug 1981

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1981jchph..75.1085r&link_type=abstract

Journal of Chemical Physics, vol. 75, Aug. 1, 1981, p. 1085-1090.

Physics

Chemical Physics

16

Hydrogen Peroxide, Infrared Spectra, Molecular Spectra, Planetary Atmospheres, Prediction Analysis Techniques, Vibrational Spectra, Atmospheric Composition, Chemical Bonds, Hydrogen Atoms, Molecular Rotation

Scientific paper

Absolute infrared intensities are predicted for the vibrational bands of gas-phase H2O2 by the use of a hydrogen atomic polar tensor transferred from the hydroxyl hydrogen atom of CH3OH. These predicted intensities are compared with intensities predicted by the use of 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 two. Among the vibrational degrees of freedom, the antisymmetric O-H bending mode nu(6) is found to be the strongest with a calculated intensity of 60.5 km/mole. The torsional band, a consequence of hindered rotation, is found to be the most intense fundamental with a predicted intensity of 120 km/mole. These results are compared with the recent absolute intensity determinations for the nu(6) band.

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