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Theoretical study of the scandium and yttrium halidesThe X1Sigma(+) ground states and a3Delta excited states of the diatomic halides of Sc and Y are characterized theoretically, using the SDCI coupled-pair functional method and the state-averaged CASSCF method to determine the spectroscopic constants and related properties. The techniques employed are discussed, and the results are presented in extensive tables. The dissociation energies are given as D0 = 6.00 eV for ScF, 4.55 eV for ScCl, 3.90 eV for ScBr, 6.72 eV for YF, 5.36 eV for YCl, and 4.74 eV for YBr.
Document ID
19880058044
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 13, 2013
Publication Date
July 1, 1988
Publication Information
Publication: Journal of Chemical Physics
Volume: 89
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
88A45271
Distribution Limits
Public
Copyright
Other

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