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Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions
Authors:Stephen P. Walch
Abstract:Computed 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 NOx and soot formation in hydrocarbon combustion are discussed.
Keywords:Potential energy surfaces  Minimum energy pathways  Completely active space SCF  Internally contracted CI  NOx  Soot
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