NASA Logo

NTRS

NTRS - NASA Technical Reports Server

Back to Results
Theoretical calculation of ozone vibrational infrared intensitiesAn ab initio dipole moment function for ozone has been computed using the CASSCF (complete active space self-consistent field) method, and forms the basis for a calculation of ozone infrared band intensities. Vibrational wave functions were generated using the variational method with potential energy surfaces derived from experimental force constants. Computed values of the permanent dipole moment, dipole moment derivatives, and infrared band strengths are all found to be in remarkably good agreement with experiment. Intensities are predicted for hot bands for which experimental values are unavailable, and implications for atmospheric ozone spectroscopy are discussed. As the dipole moment matrix element signs are now established for nearly all of the observed bands, further refinement of the dipole moment function is possible.
Document ID
19850057347
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Adler-Golden, S. M.
(Spectral Sciences, Inc. Burlington, MA, United States)
Langhoff, S. R.
(Spectral Sciences, Inc. Burlington, MA, United States)
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Carney, G. D.
(Allegheny College Meadville, PA, United States)
Date Acquired
August 12, 2013
Publication Date
July 1, 1985
Publication Information
Publication: Journal of Chemical Physics
Volume: 83
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
85A39498
Funding Number(s)
CONTRACT_GRANT: F19628-83-C-0056
CONTRACT_GRANT: F19628-81-C-0140
Distribution Limits
Public
Copyright
Other

Available Downloads

There are no available downloads for this record.
No Preview Available