A Mechanical String Model of Adiabatic Chemical Reactions
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Beschreibung
The main subjects are: - a comprehensive mathematical description of molecular system, - 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.
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.
Autor*in
Wolfgang Kliesch
Themen in »A Mechanical String Model of Adiabatic Chemical Reactions«
potential energy surface reaction path theoretical chemistry