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Theoretical study of the low-lying bound states of O2It is demonstrated that a complete-active-space self-consistent-field (CASSCF) (2p)/MRCI + Q (multireference configuration interaction with a Davidson correction) description in a (13s8p6d 4f2g)/((5s4p3d 2f1g) atomic natural orbits (ANO) basis set supplemented with diffuse functions provides a quantitative description of the six lowest states of O2. The calculated potentials are within 0.05 eV (1.2 kilocal/mol) of accurate experimental results. The importance of substantially expanding the primitive basis set has been investigated, and it is demonstrated that such expansions yield insignificant improvement in the spectroscopic constants. Potential energy curves have also been reported for the weakly bound states of O2. The 5Pi(g) state is estimated to have a D(e) of 0.16 +/- 0.03 eV. The upper bound of D(e) is found to be sufficiently large that the importance of this state as a precursor for the formation of O2 (b 1Sigma(t)(+)) and O(1S) should be reconsidered.
Document ID
19920033397
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Bauschlicher, Charles W., Jr.
(NASA Ames Research Center Moffett Field, CA, United States)
Langhoff, Stephen R.
(NASA Ames Research Center Moffett Field, CA, United States)
Taylor, Peter R.
(NASA Ames Research Center Moffett Field; Eloret Institute, Palo Alto, CA, United States)
Date Acquired
August 15, 2013
Publication Date
December 1, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 95
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
92A16021
Funding Number(s)
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Other

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