A Mechanical String Model of Adiabatic Chemical Reactions (Lecture Notes in Chemistry) - Couverture souple

Kliesch, Wolfgang

 
9783540649786: A Mechanical String Model of Adiabatic Chemical Reactions (Lecture Notes in Chemistry)

Synopsis

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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