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Variational calculations of vibrational properties of ozoneA variational method is used to obtain vibrational-rotational properties for ozone from an experimental quartic force field. Band positions, average structures, matrix elements for calculating infrared intensities, and effective rotational constants are reported for (O-16)3 and its O-18 isotopic species. Also, the degree to which the vibrational energies and properties are converged is investigated as a function of the basis set parameters and basis set size, and of the method of obtaining the Hamiltonian matrix elements. A convenient procedure for assigning the vibrational states is developed for variational vibrational wavefunction expansions.
Document ID
19770047611
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Carney, G. D.
(Battelle Columbus Labs. OH, United States)
Curtiss, L. A.
(Battelle Columbus Laboratories Columbus, Ohio, United States)
Langhoff, S. R.
(NASA Ames Research Center Moffett Field, Calif.; Battelle Columbus Laboratories, Columbus, Ohio, United States)
Date Acquired
August 8, 2013
Publication Date
April 15, 1977
Publication Information
Publication: Journal of Chemical Physics
Volume: 66
Subject Category
Atomic And Molecular Physics
Accession Number
77A30463
Distribution Limits
Public
Copyright
Other

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