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Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical ReactionsComputed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.
Document ID
20020011015
Acquisition Source
Ames Research Center
Document Type
Conference Paper
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
Meeting Information
Meeting: International Symposium on Molecular Dynamics
Location: Minneapolis, MN
Country: United States
Start Date: October 24, 1994
End Date: October 26, 1994
Funding Number(s)
CONTRACT_GRANT: NCC2-478
CONTRACT_GRANT: NAS2-14031
PROJECT: RTOP 537-02-20
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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