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On the low lying singlet states of BeOCalculations of the ground and low-lying singlet states of BeO are performed in order to gain an understanding of the techniques needed to treat the excited states of other, more complex, ionic molecules. The MCSCF and CI calculations are based on a Gaussian basis set of slightly better than double zeta plus polarization quality for single configuration descriptions of the states. The calculated X-A and X-B state separations are found to be in agreement with experimental measurements. The 1 Sigma - and 1 Delta states are predicted to lie approximately 40,000 kaysers above the ground state and are identified as the C and D states.The 2 1 Pi state is found to be approximately 15,000 kaysers and the 3 1 Sigma + state is found to be approximately 65,000 kaysers above the ground state.
Document ID
19810033362
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Bauschlicher, C. W., Jr.
(Institute for Computer Applications in Science and Engineering Hampton, Va., United States)
Lengsfield, B. H.
(NASA Langley Research Center Laser and Spectroscopy Branch, Hampton, Va., United States)
Yarkony, D. R.
(NASA Langley Research Center Hampton, VA, United States)
Date Acquired
August 11, 2013
Publication Date
December 1, 1980
Publication Information
Publication: Journal of Chemical Physics
Volume: 73
Subject Category
Solid-State Physics
Accession Number
81A17766
Funding Number(s)
CONTRACT_GRANT: NAS1-14472
CONTRACT_GRANT: NAS1-14101
CONTRACT_GRANT: NAS1-15810
CONTRACT_GRANT: NSF CHE-78-24153
CONTRACT_GRANT: AF-AFOSR-79-0073
Distribution Limits
Public
Copyright
Other

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