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Ab initio calculations on the positive ions of the alkaline-earth oxides, fluorides, and hydroxidesTheoretical dissociation energies are presented for the alkaline-earth fluoride, hydroxide, and oxide positive ions that are considered to be accurate to 0.1-0.2 eV. The r(e) for the positive ions are found to be consistently shorter than the corresponding neutrals by 0.07 + or -0.02 A. The bonding in the ground states is demonstrated to be of predominantly M + 2 X - character. The a 3 Pi and A 1 Pi are found to lie considerably above the X 1 Sigma + ground states of the alkaline-earth fluoride and hydroxide positive ions. The overall agreement of the theoretical ionization potentials with the available experimental appearance potentials is satisfactory; these values should represent the most accurate and consistent set available.
Document ID
19860049532
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Partridge, H.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, S. R.
(NASA Ames Research Center Moffett Field, CA, United States)
Bauschlicher, C. W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 12, 2013
Publication Date
April 15, 1986
Publication Information
Publication: Journal of Chemical Physics
Volume: 84
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
86A34270
Distribution Limits
Public
Copyright
Other

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