Copied A Mechanical String Model of Adiabatic Chemical Reactions
A Mechanical String Model of Adiabatic Chemical Reactions
The main subjects are: - a comprehensive mathematical description of molecular systems, - a new reaction path concept, - 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 to trace these reaction paths is presented.
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