CCl4在钾离子碰撞中电子转移的实验和理论研究相结合。,The Journal of Physical Chemistry A

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CCl4在钾离子碰撞中电子转移的实验和理论研究相结合。
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-04-08 , DOI: 10.1021/acs.jpca.0c02076
K Regeta ₁ , S Kumar ₁ , T Cunha ₁ , M Mendes ₁ , A I Lozano ₁ , P J S Pereira _{1,

2} , G García ₃ , A M C Moutinho ₁ , M-C Bacchus-Montabonel ₄ , P Limão-Vieira ₁

Affiliation

在快速的中性钾（K）原子与中性四氯甲烷（CCl4）分子碰撞中进行的电子转移实验中，负离子形成已在8-1000 eV的实验室范围内进行了研究。在钾原子存在下，对CCl4进行了电子结构的综合计算，并用于帮助分析参与碰撞过程的最低未占据分子轨道。此外，正向产生的K +能量损失有助于进一步了解CCl4的电子态光谱。已获得垂直电子亲和力-0.79±0.20 eV，并将其分配给从CCl4基态到产生Cl-的临时负离子的2T2状态的纯排斥跃迁。首次观察到能量损失谱中的其他特征，这些特征与Cl2-，CCl2-和CCl3-的形成有关。还应特别注意与0.24±0.2 eV的正电子亲和力相对应的未解决特征，该特征涉及从CCl4基态到负离子的三重简并2T2激发态的振动热跃迁。飞行时间质谱与K +能量损失数据的组合代表了迄今为止最全面的四氯甲烷阴离子收率分配以及CCl4电子态在碰撞诱导解离中的作用。被赋予从CCl4基态到负离子的三重简并2T2激发态的振动热跃迁。飞行时间质谱与K +能量损失数据的组合代表了迄今为止最全面的四氯甲烷阴离子收率分配以及CCl4电子态在碰撞诱导解离中的作用。被赋予从CCl4基态到负离子的三重简并2T2激发态的振动热跃迁。飞行时间质谱与K +能量损失数据的组合代表了迄今为止最全面的四氯甲烷阴离子收率分配以及CCl4电子态在碰撞诱导解离中的作用。

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Combined Experimental and Theoretical Studies on Electron Transfer in Potassium Collisions with CCl4.

Negative ion formation in electron transfer experiments from fast neutral potassium (K) atom collisions with neutral tetrachloromethane (CCl4) molecules has been investigated in the laboratory frame range of 8-1000 eV. Comprehensive calculations on the electronic structure were performed for CCl4 in the presence of a potassium atom and used to help analyze the lowest unoccupied molecular orbitals participating in the collision process. Additionally, K+ energy loss produced in the forward direction has served to further our knowledge on the electronic state spectroscopy of CCl4. A vertical electron affinity of -0.79 ± 0.20 eV has been obtained and assigned to a purely repulsive transition from CCl4 ground state to the 2T2 state of the temporary negative ion yielding Cl- formation. Other features in the energy loss spectrum were observed for the first time and related to Cl2-, CCl2-, and CCl3- formation. Special attention is also given to the unresolved feature corresponding to a positive electron affinity of 0.24 ± 0.2 eV, assigned to a vibrationally hot transition from CCl4 ground state into the triply degenerate 2T2 excited state of the negative ion. The combined time-of-flight mass spectrometry together with K+ energy loss data represents the most comprehensive assignment of the tetrachloromethane anion yields and the role of CCl4 electronic states in collision induced dissociation to date.

更新日期：2020-04-24

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