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Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions
Author(s) -
Walch Stephen P.
Publication year - 1995
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199500032
Subject(s) - chemistry , computation , branching (polymer chemistry) , combustion , potential energy , observable , computational chemistry , derivative (finance) , thermodynamics , hydrocarbon , stationary point , chemical reaction , reaction rate constant , function (biology) , statistical physics , organic chemistry , classical mechanics , kinetics , quantum mechanics , algorithm , physics , mathematical analysis , mathematics , evolutionary biology , computer science , financial economics , economics , biology
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.