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Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical ReactionsComputed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.
Document ID
20020010153
Acquisition Source
Ames Research Center
Document Type
Preprint (Draft being sent to journal)
Authors
Walch, Stephen P.
(Thermoscience Inst. Moffett Field, CA United States)
Langhoff, S. R.
Date Acquired
August 20, 2013
Publication Date
January 1, 1994
Subject Category
Inorganic, Organic And Physical Chemistry
Funding Number(s)
PROJECT: RTOP 537-02-20
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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