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

TL;DR

This paper introduces a dynamical dimer method compatible with ab initio molecular dynamics, enabling efficient transition state identification in complex reactions like chloro-cyclo-butadiene ring opening.

Contribution

It presents a novel dynamical formulation of the dimer method tailored for ab initio molecular dynamics, overcoming limitations of existing approaches.

Findings

Successfully applied to con-rotatory ring opening of chloro-cyclo-butadiene

Demonstrates effectiveness where drag method faces difficulties

Provides a new tool for transition state searches in complex systems

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.