Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr $\to$ Br + H${}_2$O reaction

Ivan S. Novikov, Edgar M. Makarov, Alexander V. Shapeev +1

We combined Moment Tensor Potential (MTP) and Ring Polymer Molecular Dynamics (RPMD) for calculating the thermal rate constants of the OH + HBr system. We used the active learning…