Dynamical dimer method for the determination of transition states with ab initio molecular dynamics.
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 conrotatory ring opening of chlorocyclobutadiene, an example, where the application of the drag method is problematic.
Poddey
Alexander
A
Institute of Theoretical Physics, Clausthal University of Technology, Leibnizstrasse 10, D-38678 Clausthal-Zellerfeld, Germany. alexander.poddey@tu-clausthal.de
Blöchl
Peter E
PE