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On the low-lying states of MgO. IIUsing a double zeta plus polarization basis set of Slater orbitals, full valence MCSCF (FVMCSCF) calculations were performed for the low-lying states of MgO. For each state the FVMCSCF calculations were used to identify the important configurations which are then used in the MCSCF calculation and subsequently as references in a single and double excitation CI calculation. This approach is found to treat all states equivalently, with the maximum error in the computed transition energies and equilibrium bond lengths of 800/cm and approximately 0.03 A, respectively. The b 3 Sigma + state which has yet to be characterized experimentally is predicted to have a transition energy of approximately 8300/cm and a bond length of 1.79 A. A spectroscopic analysis of the potential curves indicates that their shapes are in quite reasonable agreement with the range of experimental results.
Document ID
19810041268
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)
Lengsfield, B. H., III
(NASA Langley Research Center Laser and Spectroscopy Branch, Hampton, Va., United States)
Silver, D. M.
(Johns Hopkins University Laurel, Md., United States)
Yarkony, D. R.
(NASA Langley Research Center Hampton, VA, United States)
Date Acquired
August 11, 2013
Publication Date
February 15, 1981
Publication Information
Publication: Journal of Chemical Physics
Volume: 74
Subject Category
Atomic And Molecular Physics
Accession Number
81A25672
Funding Number(s)
CONTRACT_GRANT: NAS1-15810
CONTRACT_GRANT: NAS1-14101
CONTRACT_GRANT: NAS1-14472
CONTRACT_GRANT: NSF CHE-78-24153
CONTRACT_GRANT: N00024-78-C-5384
CONTRACT_GRANT: AF-AFOSR-79-0073
Distribution Limits
Public
Copyright
Other

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