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SCF and CI calculations of the dipole moment function of ozoneThe constant and linear terms in a Taylor series expansion of the dipole moment function of the ground state of ozone are calculated with Cartesian Gaussian basis sets ranging in quality from minimal to double zeta plus polarization. Results are presented at both the self-consistent field and configuration-interaction levels. Although the algebraic signs of the linear dipole moment derivatives are all established to be positive, the absolute magnitudes of these quantities, as well as the infrared intensities calculated from them, vary considerably with the level of theory.
Document ID
19800032941
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Curtiss, L. A.
(Argonne National Laboratory Argonne, Ill., United States)
Langhoff, S. R.
(NASA Ames Research Center Moffett Field, Calif., United States)
Carney, G. D.
(Virginia Polytechnic Institute and State University Balcksburg, Va., United States)
Date Acquired
August 10, 2013
Publication Date
December 15, 1979
Publication Information
Publication: Journal of Chemical Physics
Volume: 71
Subject Category
Atomic And Molecular Physics
Accession Number
80A17111
Distribution Limits
Public
Copyright
Other

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