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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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A mechanical string model of adiabatic chemical reactions, Wolfgang Kliesch
- Sprache
- Erscheinungsdatum
- 1998
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- Titel
- A mechanical string model of adiabatic chemical reactions
- Sprache
- Englisch
- Autor*innen
- Wolfgang Kliesch
- Verlag
- Springer
- Erscheinungsdatum
- 1998
- ISBN10
- 3540649786
- ISBN13
- 9783540649786
- Kategorie
- Skripten & Universitätslehrbücher
- Beschreibung
- 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.