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Theoretical spectroscopic parameters for the low-lying states of the second-row transition metal hydridesA systematic analysis of the low-lying states of all of the second-row transition metal (TM) hydrides except CdH is reported. The calculations included the dominant relativistic contributions through the use of the relativistic effective core potentials of Hay and Wadt (1985). Electron correlation was incorporated, using single-plus-double configuration interaction, the coupled pair functional (CPF) formalism of Ahlrichs et al. (1985), and the Chong and Langhoff (1986) modified version of the CPF method. The spectroscopic parameters D(e), r(e), and mu(e) determined for the low-lying states are compared with the available experimental data and previous theoretical results. In contrast to the first-row TM hydrides studied earlier (Chong et al., 1986), the spectroscopic constants for the second-row TM hydrides were found to be much less sensitive to the level of correlation treatment.
Document ID
19870041314
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)
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)
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 13, 2013
Publication Date
January 1, 1987
Publication Information
Publication: Journal of Chemical Physics
Volume: 86
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
87A28588
Distribution Limits
Public
Copyright
Other

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