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.
Book Details
- Country: US
- Published: 1998-10-20
- Publisher: Springer Berlin Heidelberg
- Language: English
- Pages: 128
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