Minimum Energy Paths and Transition States by Curve Optimization

TL;DR

This paper introduces ReaDuct, a novel double-ended method that optimizes reaction paths as continuous curves, improving the determination of transition states and minimum energy paths in chemical reactions.

Contribution

ReaDuct uniquely optimizes the entire reaction path as a continuous curve using an integral-based formulation, differing from traditional structure-based methods.

Findings

ReaDuct effectively computes minimum energy paths.

The method demonstrates advantages of curve parameter optimization.

Applicable to molecular paths parametrized by B-spline curves.

Abstract

Transition states and minimum energy paths are essential to understand and predict chemical reactivity. Double-ended methods represent a standard approach for their determination. We introduce a new double-ended method that optimizes reaction paths described by curves. Unlike other methods, our approach optimizes the curve parameters rather than distinct structures along the path. With molecular paths represented as continuous curves, the optimization can benefit from the advantages of an integral-based formulation. We call this approach ReaDuct and demonstrate its applicability for molecular paths parametrized by B-spline curves.