This is a summary of modern chemical reaction theories in the light of the reaction path concept of potential energy hypersurfaces (PES). It presents a simple mathematical analysis of stationary and critical points of the PES and aims to provide the tools necessary for studying chemical reactions.
This is a summary of modern chemical reaction theories in the light of the reaction path concept of potential energy hypersurfaces (PES). It presents ...
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.
The main subjects are: - a comprehensive mathematical description of molecular systems, - a new reaction path concept, - an algorithm for ...