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Positive ions of the first- and second-row transition metal hydridesTheoretical dissociation energies for the first- and second-row transition metal hydride positive ions are critically compared against recent experimental values obtained from ion beam reactive scattering methods. Theoretical spectroscopic parameters and dipole moments are presented for the ground and several low-lying excited states. The calculations employ large Gaussian basis sets and account for electron correlation using the single-reference single- and double-excitation configuration interaction and coupled-pair-functional methods. The Darwin and mass-velocity contributions to the relativistic energy are included in the all-electron calculations on the first-row systems using first-order perturbation theory, and in the second-row systems using the Hay and Wadt relativistic effective core potentials. The theoretical D(0) values for the second-row transition metal hydride positive ions should provide a critical measure of the experimental values, which are not as refined as many of those in the first transition row.
Document ID
19870060074
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Pettersson, Lars G. M.
(NASA Ames Research Center Moffett Field, CA, United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(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, 1987
Publication Information
Publication: Journal of Chemical Physics
Volume: 87
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
87A47348
Distribution Limits
Public
Copyright
Other

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