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.
3 Reaction Path Concept
4 A Mechanical String Model of Chemical Reactions
5 Equilibrial Path Tracing
6 Applications.
- 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.
1 Introduction
2 Molecular Systems3 Reaction Path Concept
4 A Mechanical String Model of Chemical Reactions
5 Equilibrial Path Tracing
6 Applications.
Kliesch, Wolfgang
| ISBN | 978-3-540-64978-6 |
|---|---|
| Article number | 9783540649786 |
| Media type | Book |
| Copyright year | 1998 |
| Publisher | Springer, Berlin |
| Length | VII, 128 pages |
| Illustrations | VII, 128 p. |
| Language | English |
