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On correlation in the first row transition metal atomsCI (SD) calculations using both SCF and MCSCF references have been performed for the first-row transition metal atoms. Basis sets as large as 84 STO's have been used. At the highest level of calculation, good agreement with experiment is found. If relativistic effects are considered, the agreement is somewhat poorer. This aspect, as well as the trends and results, is discussed.
Document ID
19820036505
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr.
(University of Southern California Los Angeles, CA, United States)
Walch, S. P.
(Polyatomics Research Institute Mountain View, CA, United States)
Partridge, H.
(Southern California, University Los Angeles, CA, United States)
Date Acquired
August 10, 2013
Publication Date
January 15, 1982
Publication Information
Publication: Journal of Chemical Physics
Volume: 76
Subject Category
Inorganic And Physical Chemistry
Accession Number
82A20040
Funding Number(s)
CONTRACT_GRANT: NAS2-10687
CONTRACT_GRANT: NAS2-10763
CONTRACT_GRANT: NAG2-77
Distribution Limits
Public
Copyright
Other

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