Dynamical dimer method for the determination of transition states with ab initio molecular dynamics

Abstract

A dynamical formulation of the dimer method for the determination of transition states is presented. The method is suited for ab-initio molecular dynamics using the fictitious Lagrangian formulation. The method has been applied to the con-rotatory ring opening of chloro-cyclo-butadiene, an example, where the application of the drag method is problematic.

The final modified version will be published in JCP. After it is published, it will be found at http://jcp.aip.org/