Construction of Potential Energy Surfaces for Reactions With Post‐Transition State Bifurcations Using Principal Component Analysis
Abstract
Constructing low-dimensional potential energy surfaces (PESs) for complex reactions remains challenging, particularly for systems exhibiting post-transition state bifurcations (PTSBs) where traditional measures of reaction coordinates are often inadequate. We introduce a principal component analysis (PCA)-assisted method for constructing two-dimensional PESs that avoids reliance on predefined coordinates or intrinsic reaction paths. In this method, PCA is applied to collections of key geometries to identify dominant structural variations from multiple internal coordinates. The resulting principal components are then used to drive relaxed surface scans. Projection of ab initio molecular dynamics (AIMD) trajectories onto these PESs helps users connect PES shape and dynamical behavior.
Fields of Study & Subjects
Synthesis and Properties of Aromatic Compounds
Advanced Chemical Physics Studies
Quantum chaos and dynamical systems
Publication details
- Journal / source
- Journal of Computational Chemistry
- Publisher
- Wiley
- Volume
- 47
- Issue
- 5
- Pages
- e70329–e70329
- Publication date
- 15 February 2026
- Language
- EN