Photoelectron Diffraction from Valence States of Oriented Molecules
Photoelectron Diffraction from Valence States of Oriented Molecules
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DOI：
10.7566/jpsj.87.061007
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发表时间：
2018-06-15
影响因子：
1.7
通讯作者：
Kruger, Peter
中科院分区：
文献类型：
--
作者：
Kruger, Peter
研究了取向分子价态发射光电子的角分布。用初态离域和末态光电子散射引起的光电子波干涉解释了角图形成的原理。简要介绍了分子光电子能谱的计算方法。本文采用分子轨道初态计算和光电子终态多重散射理论相结合的方法，对氮的3西格玛和4西格玛轨道以及并五苯的最高占据分子轨道进行了计算。在角分布中发现了明显的垂直发射和圆二向色性，这两个效应不能用流行的光电子末态的平面波近似来描述。
The angular distribution of photoelectrons emitted from valence states of oriented molecules is investigated. The principles underlying the angular pattern formation are explained in terms of photoelectron wave interference, caused by initial state delocalization and final state photoelectron scattering. Computational approaches to photoelectron spectroscopy from molecules are briefly reviewed. Here a combination of molecular orbital calculations for the initial state and multiple scattering theory for the photoelectron final state is used and applied to the 3 sigma and 4 sigma orbitals of nitrogen and the highest occupied molecular orbital of pentacene. Appreciable perpendicular emission and circular dichroism in angular distributions is found, two effects that cannot be described by the popular plane wave approximation to the photoelectron final state.