Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr \(\to\) Br + H\(_2\)O reaction
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 (AL) algorithm for constructing a training set during RPMD. We compared the obtained RPMD-AL-MTP rate constants with the...
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| creator | Novikov, Ivan S Makarov, Edgar M Shapeev, Alexander V Suleimanov, Yury V |
| description | 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 (AL) algorithm for constructing a training set during RPMD. We compared the obtained RPMD-AL-MTP rate constants with the ones previously calculated using the quasi-classical trajectories (QCT) and the POTLIB potential energy surface, and with the experimental ones. We demonstrated that the RPMD rate constants were systematically closer to the experimental rate constants than the QCT ones at 200 K, 300 K, and 500 K. |
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| subjects | Algorithms Best practice Chemical reactions Electronic structure Machine learning Mathematical analysis Molecular dynamics Potential energy Rate constants Tensors |
| title | Towards reliable calculations of thermal rate constants: ring polymer molecular dynamics for the OH + HBr \(\to\) Br + H\(_2\)O reaction |
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