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An ab initio investigation of possible intermediates in the reaction of the hydroxyl and hydroperoxyl radicalsAb initio quantum chemical techniques have been used to investigate covalently-bonded and hydrogen-bonded species that may be important intermediates in the reaction of hydroxyl and hydroperoxyl radicals. Stable structures of both types were identified. Basic sets of polarized double-zeta quality and large scale configuration interaction wave functions have been utilized. Based upon electronic energies, the covalently-bonded HOOOH species is found to be 26.4 kcal/mol more stable than the OH and HO2 radicals. Similarly, the hydrogen-bonded HO-HO2 species is found to have an electronic energy 4.7 kcal/mol below that of the component radicals, after correction is made for the basis set superposition error. The hydrogen-bonded form is found to be planar, to possess one relatively 'normal' hydrogen bond, and to have lowest energy 3A-prime and 1A-prime states that are essentially degenerate. The 1A-double prime and 3A-double prime excited states produced by rotation of the unpaired OH electron into the molecular plane are found to be very slightly bound.
Document ID
19860052411
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Jackels, C. F.
(Wake Forest University Winston-Salem, NC, United States)
Phillips, D. H.
(NASA Langley Research Center Hampton, VA, United States)
Date Acquired
August 12, 2013
Publication Date
May 1, 1986
Publication Information
Publication: Journal of Chemical Physics
Volume: 84
ISSN: 0021-9606
Subject Category
Inorganic And Physical Chemistry
Accession Number
86A37149
Funding Number(s)
CONTRACT_GRANT: NCC1-55
Distribution Limits
Public
Copyright
Other

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