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.
Lieferbar
ISBN | 9783540649786 |
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Sprache | eng |
Cover | Kartonierter Einband (Kt) |
Verlag | Springer Berlin Heidelberg |
Jahr | 19981020 |
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