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Theoretical characterization of the potential energy surface for NH + NOThe potential energy surface (PES) for NH + NO was characterized 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 present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics. Addition of NH to NO on a (2)A' surface, which correlated with N2 + OH or H + N2O products, involves barriers of 3.2 kcal/mol (trans) and 6.3 kcal/mol (cis). Experimental evidence for these barriers is found in earlier works. The (2)A' surface has no barrier to addition, but does not correlate with products. Surface crossings between the barrierless (2)A' surface and the (2)A' surface may be important. Production of N2 + OH products is predicted to occur via a planar saddle point of (2)A' symmetry. This is in accord with the preferential formation of II(A') lambda doublet levels of OH in earlier experiments. Addition of NH (1)delta to NO is found to occur on an excited state surface and is predicted to lead to N2O product as observed in earlier works.
Document ID
19930006168
Acquisition Source
Legacy CDMS
Document Type
Other
Authors
Walch, Stephen P.
(Eloret Corp. Palo Alto, CA, United States)
Date Acquired
September 6, 2013
Publication Date
August 25, 1992
Publication Information
Publication: Computed Potential Energy Surfaces for Chemical Reactions
Subject Category
Inorganic And Physical Chemistry
Accession Number
93N15357
Funding Number(s)
CONTRACT_GRANT: NCC2-478
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.
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