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Computed barrier heights for H + CH2O yields CH3O yields CH2OHThe barrier heights (including zero-point effects) for H + CH2O yields CH3O and CH3O yields CH2OH have been computed using complete active space self consistent field (CASSCF)/gradient calculations to define the stationary point geometries and harmonic frequencies and internally contracted configuration-interaction (CCI) to refine the energetics. The computed barrier heights are 5.6 kcal/mol and 30.1 kcal/mol, respectively. The former barrier height compares favorably to an experimental activation energy of 5.2 kcal/mol.
Document ID
19930008220
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
93N17409
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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