氢氧根的低能解离重组。

IF 3.1 2区化学 Q3 CHEMISTRY, PHYSICAL

Journal of Chemical Physics Pub Date : 2025-05-07 DOI:10.1063/5.0261887

J Forer, D Hvizdoš, C H Greene, V Kokoouline

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引用次数: 0

摘要

利用基于第一性原理计算和多通道量子缺陷理论的新方法，对OH+离子与自由电子的解离重组进行了理论建模。入射电子与离子的旋转运动之间的耦合得到了解释。计算了碰撞能量为10-6-1 eV时的反应截面和10-1000 K时的热平均速率系数。得到的各向异性速率系数与最近在低温贮藏环上进行的实验数据吻合得很好，特别是与先前的理论值相比，理论值比实验结果小约30倍。

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Low-energy dissociative recombination of OH.

Dissociative recombination of the OH+ ion with free electrons is modeled theoretically using a recently developed approach that is based on first-principles calculations and multichannel quantum defect theory. The coupling between the incident electron and the rovibrational motion of the ion is accounted for. The cross section of the process at collision energies 10-6-1 eV and the thermally averaged rate coefficient at 10-1000 K are evaluated. The obtained anisotropic rate coefficients agree well with the data from a recent experiment carried out at the Cryogenic Storage Ring, especially when compared to previous theoretical values, which are smaller than the experimental results by about a factor of about 30.

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来源期刊

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

CiteScore

7.40

自引率

15.90%

发文量

1615

审稿时长

2 months

期刊介绍： The Journal of Chemical Physics publishes quantitative and rigorous science of long-lasting value in methods and applications of chemical physics. The Journal also publishes brief Communications of significant new findings, Perspectives on the latest advances in the field, and Special Topic issues. The Journal focuses on innovative research in experimental and theoretical areas of chemical physics, including spectroscopy, dynamics, kinetics, statistical mechanics, and quantum mechanics. In addition, topical areas such as polymers, soft matter, materials, surfaces/interfaces, and systems of biological relevance are of increasing importance. Topical coverage includes: Theoretical Methods and Algorithms Advanced Experimental Techniques Atoms, Molecules, and Clusters Liquids, Glasses, and Crystals Surfaces, Interfaces, and Materials Polymers and Soft Matter Biological Molecules and Networks.