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.
| ISBN: | 9783540649786 |
| Publication date: | 20th October 1998 |
| Author: | W Kliesch |
| Publisher: | Springer an imprint of Springer Berlin Heidelberg |
| Format: | Paperback |
| Pagination: | 128 pages |
| Series: | Lecture Notes in Chemistry |
| Genres: |
Quantum and theoretical chemistry Condensed matter physics (liquid state and solid state physics) Quantum physics (quantum mechanics and quantum field theory) Materials science |