Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

Ding, Xiaokang; Xiang, Ziliang; Li, Qingling; Zhu, Yongfa

doi:10.1016/j.chemphys.2024.112228

Chemical Physics

2024

DOI: 10.1016/j.chemphys.2024.112228

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Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

Xiaokang Ding,

Ziliang Xiang,

Qingling Li

et al.

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Rate Constants of the H + HCF₃ → H₂ + CF₃ Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

Zhu,

Song

2024

J. Phys. Chem. A

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The reaction between H and HCF 3 is the primary consumption pathway of HCF 3 in the atmosphere and combustion. In this work, ring polymer molecular dynamics (RPMD) calculations are performed to calculate the rate constants of the reaction on a recently developed accurate potential energy surface. 36, 20, and 8 beads are used to compute the rate constants at 350 K ≤ T < 800 K, 800 K ≤ T ≤ 1000 K, and T > 1000 K, respectively. The obtained RPMD rate constants agree well with the experimental measurements. In addition, a detailed analysis of the free-energy curves and transmission coefficients reveals that the quantum tunneling significantly affects the reaction dynamics, even at high temperatures.

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Rate Constants of the H + HCF₃ → H₂ + CF₃ Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

Zhu,

Song

2024

J. Phys. Chem. A

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show abstract

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Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

Cited by 1 publication

References 46 publications

Rate Constants of the H + HCF₃ → H₂ + CF₃ Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

Rate Constants of the H + HCF₃ → H₂ + CF₃ Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

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Ab initio based potential energy surface and kinetic studies of the H + HCF3 reaction

Cited by 1 publication

References 46 publications

Rate Constants of the H + HCF3 → H2 + CF3 Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

Rate Constants of the H + HCF3 → H2 + CF3 Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

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Rate Constants of the H + HCF₃ → H₂ + CF₃ Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface

Rate Constants of the H + HCF₃ → H₂ + CF₃ Reaction from Ring Polymer Molecular Dynamics on a Highly Accurate Potential Energy Surface