Reaction Pathways and Projection Operators:
Application to String Methods

Wolfgang Quapp
                                                               
Mathematical Institute,  University Leipzig, 
Augustus-Platz, D-04109 Leipzig,  Germany

 Abstract

The reaction path is an important concept of theoretical chemistry. 
We discuss the definition with the help of diverse projection
operators for the intrinsic reaction coordinate (IRC), for the
following of the reduced gradient (RGF) or Newton trajectory (NT),
and for the Gradient Extremal (GE). 
We describe different numerical schemes for the 
definitions in the context of string methods. It comes out that Newton
trajectories are the best ansatz for a string method.