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Record Details

Record 5 of 3230
Ab initio calculation of infrared intensities for hydrogen peroxide
External Online Source: doi:10.1063/1.443478
Author and Affiliation:
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)
Abstract: Results 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.
Publication Date: Apr 15, 1982
Document ID:
19820046054
(Acquired Nov 30, 1995)
Accession Number: 82A29589
Subject Category: ATOMIC AND MOLECULAR PHYSICS
Document Type: Journal Article
Publication Information: Journal of Chemical Physics; p. Apr. 15; 76
Publisher Information: United States
Financial Sponsor: NASA; United States
Organization Source: NASA Goddard Space Flight Center; Greenbelt, MD, United States
Description: 10p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: Copyright
NASA Terms: HYDROGEN PEROXIDE; INFRARED SPECTRA; QUANTUM MECHANICS; VIBRATIONAL SPECTRA; HYDROGEN ATOMS; METHYL ALCOHOL; TENSORS
Imprint And Other Notes: Journal of Chemical Physics, vol. 76, Apr. 15, 1982, p. 4046-4055.
Miscellaneous Notes: 1982, p. 4046-4055
Availability Source: Other Sources
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