Lecture Notes in Chemistry

Kliesch, Wolfgang

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.

Details

Published by: Springer

Publication Date: 1998-10-20

Format: Paperback

ISBN-13: 9783540649786

DOI: 10.1007/978-3-642-51490-6

Dimensions: cm xcm

Pages: 128