A Mechanical String Model of Adiabatic Chemical Reactions

by Wolfgang Kliesch

Overview

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.

Product Details

ISBN-13:	9783540649786
Publisher:	Springer Berlin Heidelberg
Publication date:	11/25/1998
Series:	Lecture Notes in Chemistry , #69
Pages:	128
Product dimensions:	0.00(w) x 0.00(h) x (d)

Table of Contents

1 Introduction.- 2 Molecular Systems.- 3 Reaction Path Concept.- 4 A Mechanical String Model of Chemical Reactions.- 5 Equilibrial Path Tracing.- 6 Applications.