Towards reliable calculations of thermal rate constants: Ring polymer molecular dynamics for the OH + HBr → Br + H2O reaction

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-09-16 DOI:10.1016/j.cplett.2024.141620

引用次数: 0

Abstract

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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我们结合了张量矩势（MTP）和环状聚合物分子动力学（RPMD）来计算 OH + HBr 系统的热速率常数。我们使用主动学习（AL）算法在 RPMD 过程中构建训练集。我们将获得的 RPMD-AL-MTP 速率常数与之前使用准经典轨迹（QCT）和 POTLIB 势能面计算的速率常数以及实验速率常数进行了比较。结果表明，在 200 K、300 K 和 500 K 时，RPMD 速率常数比 QCT 速率常数更接近实验速率常数。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.

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