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On the low-lying states of CuOSelf consistent field and correlated wave functions have been computed for the ground and for several low-lying states of CuO. The ground state is X(2)PI and the lowest excited state, at approximately 8,000/cm above X(2)PI, is a previously unidentified 2-sigma(+) state. The separation of these states is compared to that for the similar states of KO and is analysed in terms of integrals between orbitals of the separated free ions. A classification of the states of the molecule based on states of Cu(+) and O(-) which leads to a division into manifolds of states arising from Cu(+) 3d(10) and Cu(+) 3d(9) 4s(1) is considered. It is predicted that the state of the 3d(9) 4s(1) manifold are 10,000 to 30,000/cm above the ground state and assign the observed A2-sigma(+) state at 16,500/cm to this manifold.
Document ID
19860020456
Acquisition Source
Legacy CDMS
Document Type
Conference Paper
Authors
Bagus, P. S.
(IBM Research Lab. San Jose, Calif., United States)
Nelin, C. J.
(Polyatomics Research, Inc. Mountain View, CA, United States)
Bauschlicher, C. W., Jr.
(Polyatomics Research, Inc. Mountain View, CA, United States)
Date Acquired
August 12, 2013
Publication Date
August 31, 1984
Publication Information
Publication: On the Extension of the MCSCF(CI Method
Subject Category
Inorganic And Physical Chemistry
Accession Number
86N29928
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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