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Premium Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions
Walch Stephen P.
Publication year1995
Publication title
journal of the chinese chemical society
Resource typeJournals
PublisherWILEY‐VCH Verlag
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 NO x and soot formation in hydrocarbon combustion are discussed.
Subject(s)algorithm , atomic physics , branching (polymer chemistry) , chemical physics , chemistry , classical mechanics , combustion , computation , computational chemistry , computer science , derivative (finance) , economics , energetics , financial economics , hydrocarbon , kinetics , observable , organic chemistry , physics , potential energy , quantum mechanics , reaction rate constant , soot , thermodynamics
SCImago Journal Rank0.329

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