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Theoretical characterization of the reaction CH3 +OH yields CH3OH yeilds products: The (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO channelsThe potential energy surface (PES) for the CH3OH system has been characterized for the (1)CH2 + H2O, H2 + HCOH, and H2 + H2CO product channels using complete-active-space self-consistent-field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration-interaction (CCI) calculations to refine the energetics. The (1)CH2 + H2O channel is found to have no barrier. The long range interaction is dominated by the dipole-dipole term, which orients the respective dipole moments parallel to each other but pointing in opposite directions. At shorter separations there is a dative bond structure in which a water lone pair donates into the empty a" orbital of CH2. Subsequent insertion of CH2 into an OH bond of water have barriers located at -5.2 kcal/mol and 1.7 kcal/mol, respectively, with respect to CH3 + OH. From comparison of the computed energetics of the reactants and products to known thermochemical data it is estimated that the computed PES is accurate to plus or minus 2 kcal/mol.
Document ID
19930008219
Acquisition Source
Legacy CDMS
Document Type
Other
Authors
Walch, Stephen P.
(Eloret Corp. Sunnyvale, CA, United States)
Date Acquired
September 6, 2013
Publication Date
January 22, 1993
Publication Information
Publication: Computed Potential Energy Surfaces for Chemical Reactions
Subject Category
Inorganic And Physical Chemistry
Accession Number
93N17408
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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