A Mechanical String Model of Adiabatic Chemical Reactions von Wolfgang Kliesch | ISBN 9783540649786

A Mechanical String Model of Adiabatic Chemical Reactions

von Wolfgang Kliesch
Buchcover A Mechanical String Model of Adiabatic Chemical Reactions | Wolfgang Kliesch | EAN 9783540649786 | ISBN 3-540-64978-6 | ISBN 978-3-540-64978-6

A Mechanical String Model of Adiabatic Chemical Reactions

von Wolfgang Kliesch

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.