Interpretation of the Experimental Electron Momentum Spectra of 5e 1/2 and 5e 3/2 Orbitals of CF 3 I with Relativistic Calculations
Interpretation of the Experimental Electron Momentum Spectra of 5e 1/2 and 5e 3/2 Orbitals of CF 3 I with Relativistic Calculations
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DOI：
10.1088/0256-307x/27/7/073403
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发表时间：
2010-06
影响因子：
3.5
通讯作者：
Liu Kun;Ning Chuan-Gang;Deng Jing-Kang
中科院分区：
文献类型：
--
作者：
Liu Kun;Ning Chuan-Gang;Deng Jing-Kang
用我们新发展的方法计算了考虑相对论效应的CF_3I分子的自旋轨道分裂态5e ~（1/2）和5e ~（3/2）。我们的理论结果与最近的实验观察非常一致。研究表明，当含有介质Z元素（如碘）时，相对论效应能明显改变分子轨道的电子动量分布。
With our newly developed method, we calculate the spin-orbit splitting states 5e1/2 and 5e3/2 of the CF3I molecule incorporating the relativistic effects. Our theoretical results agree excellently with the recent experimental observations. The present study shows that relativistic effects can evidently change the electron momentum distributions of molecular orbitals when a medium Z element is included, such as iodine.