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

被引：0

作者：

Novikov, Ivan S. ^{[1
]}

Makarov, Edgar M. ^{[1
]}

Suleimanov, Yury, V ^{[1
]}

Shapeev, Alexander, V ^{[2
]}

机构：

[1] Skolkovo Inst Sci & Technol, Skolkovo Innovat Ctr, Nobel St 3, Moscow 143026, Russia

[2] Cyprus Inst, Computat Based Sci & Technol Res Ctr, 20 Kavafi St, CY-2121 Nicosia, Cyprus

来源：

CHEMICAL PHYSICS LETTERS | 2024年 / 856卷

基金：

俄罗斯基础研究基金会;

关键词：

Ring polymer molecular dynamics; Machine-learning interatomic potentials; Chemical reaction rate; Quantum mechanical effects; CLASSICAL TRAJECTORY CALCULATIONS; POTENTIAL-ENERGY SURFACES; TEMPERATURE-DEPENDENCE; RATE COEFFICIENTS; OH+HBR REACTION; KINETICS; RADICALS;

D O I：

10.1016/j.cplett.2024.141620

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：9

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