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Prediction of a Feshbach Resonance in the Below-the-Barrier Reactive Scattering of Vibrationally Excited HD with H.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-06-08 , DOI: 10.1021/acs.jpclett.0c01294 Boyi Zhou 1, 2 , Benhui Yang 1 , N Balakrishnan 3 , B K Kendrick 4 , P C Stancil 1
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-06-08 , DOI: 10.1021/acs.jpclett.0c01294 Boyi Zhou 1, 2 , Benhui Yang 1 , N Balakrishnan 3 , B K Kendrick 4 , P C Stancil 1
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Quantum reactive scattering calculations on the vibrational quenching of HD due to collisions with H were carried out employing an accurate potential energy surface. The state-to-state cross sections for the chemical reaction HD(v = 1, j = 0) + H → D + H2(v′ = 0, j′) at collision energies between 1 and 10 000 cm–1 are presented, and a Feshbach resonance in the low-energy regime, below the reaction barrier, is observed for the first time. The resonance is attributed to coupling with the vibrationally adiabatic potential correlating to the v = 1, j = 1 level of the HD molecule, and it is dominated by the contribution from a single partial wave. The properties of the resonance, such as its dynamic behavior, phase behavior, and lifetime, are discussed.
中文翻译：
H对振动激发HD的低于壁垒反应散射的Feshbach共振的预测
利用精确的势能面，对与H碰撞引起的HD振动猝灭进行了量子反应散射计算。用于化学反应HD的状态到状态的横截面（v = 1，Ĵ = 0）+ H→d + H 2（v '= 0，Ĵ在碰撞能量'）1和10000厘米之间-1是提出，并首次观察到在反应势垒以下的低能状态下的Feshbach共振。共振归因于与与v = 1，j相关的振动绝热势耦合HD分子= 1的水平，并且受单个分波的贡献支配。讨论了谐振的属性，例如其动态行为，相位行为和寿命。
更新日期：2020-07-02
中文翻译：
H对振动激发HD的低于壁垒反应散射的Feshbach共振的预测
利用精确的势能面，对与H碰撞引起的HD振动猝灭进行了量子反应散射计算。用于化学反应HD的状态到状态的横截面（v = 1，Ĵ = 0）+ H→d + H 2（v '= 0，Ĵ在碰撞能量'）1和10000厘米之间-1是提出，并首次观察到在反应势垒以下的低能状态下的Feshbach共振。共振归因于与与v = 1，j相关的振动绝热势耦合HD分子= 1的水平，并且受单个分波的贡献支配。讨论了谐振的属性，例如其动态行为，相位行为和寿命。
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