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Theoretical Study of the Electric Dipole Moment Function of the CIO MoleculeThe potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.
Document ID
19990047347
Acquisition Source
Ames Research Center
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Pettersson, Lars G. M.
(NASA Ames Research Center Moffett Field, CA United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA United States)
Chong, Delano P.
(Analatom, Inc. Sunnyvale, CA United States)
Date Acquired
August 19, 2013
Publication Date
September 1, 1986
Publication Information
Publication: Journal of Physical Chemistry
Publisher: American Inst. of Physics
Volume: 85
Issue: 5
ISSN: 0021-9606
Subject Category
Electronics And Electrical Engineering
Distribution Limits
Public
Copyright
Other

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