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首页> 外文期刊>Physical Review, A. Atomic, molecular, and optical physics >Comparison of experimental and theoretical electron-impact-ionization triple-differential cross sections for ethane
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Comparison of experimental and theoretical electron-impact-ionization triple-differential cross sections for ethane

机译：乙烷的实验和理论电子轰击电离三差截面的比较

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We have recently examined electron-impact ionization of molecules that have one large atom at the center, surrounded by H nuclei (H2O, NH3, CH4). All of these molecules have ten electrons; however, they vary in their molecular symmetry. We found that the triple-differential cross sections (TDCSs) for the highest occupied molecular orbitals (HOMOs) were similar, as was the character of the HOMO orbitals which had a p-type " peanut" shape. In this work, we examine ethane (C2H6) which is a molecule that has two large atoms surrounded by H nuclei, so that its HOMO has a double-peanut shape. The experiment was performed using a coplanar symmetric geometry (equal final-state energies and angles). We find the TDCS for ethane is similar to the single-center molecules at higher energies, and is similar to a diatomic molecule at lower energies.
机译：我们最近研究了在中心有一个大原子并被H核（H2O，NH3，CH4）包围的分子的电子碰撞电离。所有这些分子都有十个电子。但是，它们的分子对称性不同。我们发现，占据最高的分子轨道（HOMO）的三微分截面（TDCS）相似，具有p型“花生”形状的HOMO轨道的特征也是如此。在这项工作中，我们研究了乙烷（C2H6），它是一个具有两个大原子被H核包围的分子，因此其HOMO具有双花生形状。实验使用共面对称几何体（相等的最终状态能量和角度）进行。我们发现乙烷的TDCS在较高能量下类似于单中心分子，而在较低能量下类似于双原子分子。

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