Scattering resonances in the rotational excitation of HDO by Ne and normal-H2: theory and experiment†

IF 3.4 3区化学 Q2 Chemistry

Faraday Discussions Pub Date : 2024-02-01 DOI:10.1039/D3FD00168G

Ricardo Manuel García-Vázquez, Astrid Bergeat, Otoniel Denis-Alpizar, Alexandre Faure, Thierry Stoecklin and Sébastien B. Morales

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Abstract

The rotational excitation of a singly deuterated water molecule (HDO) by a heavy atom (Ne) and a light diatomic molecule (H₂) is investigated theoretically and experimentally in the near-threshold regime. Crossed-molecular-beam measurements with a variable crossing angle are compared to close-coupling calculations based on high-accuracy potential energy surfaces. The two lowest rotational transitions, 0₀₀ → 1₀₁ and 0₀₀ → 1₁₁, are probed in detail and a good agreement between theory and experiment is observed for both transitions in the case of HDO + Ne, where scattering resonances are however blurred out experimentally. In the case of HDO + H₂, the predicted theoretical overlapping resonances are faithfully reproduced by experiment for the 0₀₀ → 1₁₁ transition, while the calculated strong signal for the 0₀₀ → 1₀₁ transition is not detected. Future work is needed to reconcile this discrepancy.

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Ne和正常H2旋转激发HDO的散射共振：理论与实验

在近阈值机制下，理论和实验研究了重原子（Ne）和轻二原子分子（H2）对单氘化水分子（HDO）的旋转激发。采用可变交叉角的交叉分子束测量结果与基于高精度势能面的近耦合计算结果进行了比较。对两个最低旋转转变 000→101 和 000→111 进行了详细探测，在 HDO + Ne 的情况下，理论和实验对这两个转变都有很好的一致性。在 HDO-H2 的情况下，实验忠实地再现了理论上预测的 000→111 转变的共振，而没有检测到计算得出的 000→101 转变的强信号。需要在今后的工作中协调这一差异。

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