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Ab initio calculation of infrared intensities for hydrogen peroxideResults of an ab initio SCF quantum mechanical study are used to derive estimates for the infrared intensities of the fundamental vibrations of hydrogen peroxide. Atomic polar tensors (APTs) were calculated on the basis of a 4-31G basis set, and used to derive absolute intensities for the vibrational transitions. Comparison of the APTs calculated for H2O2 with those previously obtained for H2O and CH3OH, and of the absolute intensities derived from the H2O2 APTs with those derived from APTs transferred from H2O and CH3OH, reveals the sets of values to differ by no more than a factor of two, supporting the validity of the theoretical calculation. Values of the infrared intensities obtained correspond to A1 = 14.5 km/mol, A2 = 0.91 km/mol, A3 = 0.058 km/mol, A4 = 123 km/mol, A5 = 46.2 km/mol, and A6 = 101 km/mol. Charge, charge flux and overlap contributions to the dipole moment derivatives are also computed.
Document ID
19820046054
Acquisition Source
Legacy CDMS
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 10, 2013
Publication Date
April 15, 1982
Publication Information
Publication: Journal of Chemical Physics
Volume: 76
Subject Category
Atomic And Molecular Physics
Accession Number
82A29589
Distribution Limits
Public
Copyright
Other

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