Chemical Reaction Paths and Calculus of Variations

by:  W. Quapp

submitted: TCA 2008 

abstract

The reaction path is an important concept of theoretical chemistry.
We analyze different forms of reaction pathways in the light of the abstract
theory of  calculus of variations: 
steepest descent from saddle point, the intrinsic reaction coordinate (IRC),
Newton trajectory (NT), variationally optimized reaction paths and others.
The paper is both a mathematical review and a pointer to future research.
Besides the theoretical definitions, we shortly discuss hints at the
numerical effect of the definitions.