A Mechanical String Model of Adiabatic Chemical Reactions
Wolfgang Kliesch
A Mechanical String Model of Adiabatic Chemical Reactions
Wolfgang Kliesch
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This is an exploration of a mechanical string model of adiabatic chemical reactions. Its main focus includes: a comprehensive mathematical description of molecular systems; a new reaction path concept; and an algorithm for following the reaction path. The reaction path’s tangent is determined by an excitation vector and the saddle points surrounding a minimizer can be localized without further information. A procedure appropriate for tracing these reaction paths is presented.
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