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Multistep reaction analysis. A numerical approach based on relaxation theory
Author(s) -
Bacaloglu Radu,
Bunton Clifford A.,
Ortega Francisco
Publication year - 1988
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550200302
Subject(s) - chemistry , reciprocal , relaxation (psychology) , subroutine , collation , reaction rate constant , mathematics , scheme (mathematics) , minification , computational chemistry , thermodynamics , kinetics , mathematical optimization , computer science , mathematical analysis , classical mechanics , physics , psychology , social psychology , philosophy , linguistics , operating system
A general numerical method and program for simulation of the kinetics of multistep reactions is described, with details for collation of data, construction of a mechanistic model, and simulation of reciprocal relaxation times and calculation of individual rate constants. The working scheme of the program includes an initial approximate simulation by adjustment of the rate constants followed by their optimization with a Powell minimization subroutine. The procedure is applied to aromatic nucleophilic addition.