Communication: Photoionization of degenerate orbitals for randomly oriented molecules: The effect of time-reversal symmetry on recoil-ion momentum angular distributions.
Communication: Photoionization of degenerate orbitals for randomly oriented molecules: The effect of time-reversal symmetry on recoil-ion momentum angular distributions.
复制标题
DOI：
10.1063/1.5026181
复制
发表时间：
2018-04
期刊：
影响因子：
--
通讯作者：
Yoshi-ichi Suzuki
中科院分区：
文献类型：
--
作者：
Yoshi-ichi Suzuki
研究了简并轨道的光电子不对称性参数β，它表征了线偏振光从随机取向的分子系综中射出的电子的方向.我们证明了β在分子点群的对称作用下是完全对称的，在时间反演下具有混合性质.因此，所有的简并分子轨道，除了由于时间反演而导致的简并，都有相同的β（维格纳-埃卡特定理）。例外的是Cn、Sn、Cnh、T和Th点群的e型复轨道，并以硼酸（C3 h对称性）为例进行计算。然而，包括那些点群，如果那些轨道是真实的，所有的简并轨道都有相同的β。我们讨论了分子排列和光电子圆二色性这一算子形式主义的影响。
The photoelectron asymmetry parameter β, which characterizes the direction of electrons ejected from a randomly oriented molecular ensemble by linearly polarized light, is investigated for degenerate orbitals. We show that β is totally symmetric under the symmetry operation of the point group of a molecule, and it has mixed properties under time reversal. Therefore, all degenerate molecular orbitals, except for the case of degeneracy due to time reversal, have the same β (Wigner-Eckart theorem). The exceptions are e-type complex orbitals of the Cn, Sn, Cnh, T, and Th point groups, and calculations on boric acid (C3h symmetry) are performed as an example. However, including those point groups, all degenerate orbitals have the same β if those orbitals are real. We discuss the implications of this operator formalism for molecular alignment and photoelectron circular dichroism.