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An SCF and MCSCF description of the low-lying states of MgO
- Source :
- Journal of Chemical Physics. 73
- Publication Year :
- 1980
- Publisher :
- United States: NASA Center for Aerospace Information (CASI), 1980.
-
Abstract
- The 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.
- Subjects :
- Atomic And Molecular Physics
Subjects
Details
- Language :
- English
- Volume :
- 73
- Database :
- NASA Technical Reports
- Journal :
- Journal of Chemical Physics
- Notes :
- AF-AFOSR-79-0073, , NSF CHE-78-24153, , N00024-78-C-5384, , NAS1-14472, , NAS1-14101
- Publication Type :
- Report
- Accession number :
- edsnas.19800068145
- Document Type :
- Report
- Full Text :
- https://doi.org/10.1063/1.440456