A Mechanical String Model of Adiabatic Chemical Reactions

ISBN-13: 9783540649786 / Angielski / Miękka / 1998 / 128 str.

W. Kliesch;Kliesch; Wolfgang Kliesch

Opis

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.

Spis treści

Introduction.- Molecular Systems: Translation and Rotation of Nuclear Ensembles; Configuration Space; Engery Function; A Modified Energy Function.- Reaction Path Concept.- A Mechanical String Model of Chemical Reactions: Molecular Dynamics; A Model of Chemical Reactions; Equilibrial Reaction Paths; Summary.- Equilibrial Path Tracing: A Predictor-Corrector Method; Update Methods; Steplength Determination; A Path Tracing Procedure.- Applications: Hydrocyanic Acid PES; Formaldehyde PES; Formic Acid PES.

Blurb

The main subjects are: - a comprehensive mathematical description of molecular system, - 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.