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Prediction of absolute infrared intensities for the fundamental vibrations of H2O2Absolute 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.
Document ID
19810056766
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Rogers, J. D. (NASA Goddard Space Flight Center Greenbelt, MD, United States)
Hillman, J. J. (NASA Goddard Space Flight Center Infrared and Radio Astronomy Branch, Greenbelt, MD, United States)
Date Acquired
August 11, 2013
Publication Date
August 1, 1981
Publication Information
Publication: Journal of Chemical Physics
Volume: 75
Subject Category
ATOMIC AND MOLECULAR PHYSICS
Distribution Limits
Public
Copyright
Other