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An SCF and MCSCF description of the low-lying states of MgOThe paper presents the multiconfiguration-self-consistent (MCSCF) and configuration state functions (CSF) for the low-lying electronic states of MgO. It was shown that simple description of these states was possible provided the 1 Sigma(+) states are individually optimized at the MCSCF level, noting that the 1(3 Sigma)(+) and 2(1 Sigma)(+) states which nominally result from the same electron occupation are separated energetically. The molecular orbitals obtained at this level of approximation should provide a useful starting point for extended configuration interaction calculations since they have been optimized for the particular states of interest.
Document ID
19800068145
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Bauschlicher, C. W., Jr.
(Institute for Computer Applications in Science and Engineering Hampton, Va., United States)
Silver, D. M.
(Johns Hopkins University Applied Physics Laboratory, Laurel, Md., United States)
Yarkony, D. R.
(Johns Hopkins University Baltimore, Md., United States)
Date Acquired
August 10, 2013
Publication Date
September 15, 1980
Publication Information
Publication: Journal of Chemical Physics
Volume: 73
Subject Category
Atomic And Molecular Physics
Accession Number
80A52315
Funding Number(s)
CONTRACT_GRANT: AF-AFOSR-79-0073
CONTRACT_GRANT: NSF CHE-78-24153
CONTRACT_GRANT: N00024-78-C-5384
CONTRACT_GRANT: NAS1-14472
CONTRACT_GRANT: NAS1-14101
Distribution Limits
Public
Copyright
Other

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