Electron momentum spectroscopy study of Jahn-Teller effect in cyclopropane.
Electron momentum spectroscopy study of Jahn-Teller effect in cyclopropane.
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DOI：
10.1063/1.3068619
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发表时间：
2009-02
期刊：
影响因子：
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通讯作者：
Zhongjun Li;Xiangjun Chen;X. Shan;Ta‐kong Liu;K. Xu
中科院分区：
文献类型：
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作者：
Zhongjun Li;Xiangjun Chen;X. Shan;Ta‐kong Liu;K. Xu
用能量分辨率为0.5eV的高分辨（e，2 e）谱仪测量了环丙烷在9- 19eV能量范围内的结合能谱。计算了最高占据轨道3e（'）的外价轨道（包括两个Jahn-Teller分裂分量）的单个电子动量分布。通过与高水平量子化学计算结果的比较，从唯象的角度解释了两个Jahn-Teller分裂分量的实验动量分布强度不同的现象，说明了双简并3e（'）轨道电离瞬间分子几何结构的变化对电子动量分布的影响.此外，两个外层价轨道3a（1）（'）和1a（2）（“）的有争议的排序也被明确地指定。
The binding energy spectra of cyclopropane in energy range of 9-19 eV have been measured by the high resolution (e, 2e) spectrometer with 0.5 eV energy resolution. The individual electron momentum distributions for the outer valence orbitals including the two Jahn-Teller splitting components for the highest occupied molecular orbital 3e(') have been obtained. Compared with the results of high level quantum chemistry calculations, the observed different intensities of the experimental momentum profiles for the two Jahn-Teller splitting components have been phenomenologically explained, showing the influences caused by the change in molecular geometry at the instant of ionization from doubly degenerate 3e(') orbital on the electron momentum distributions. In addition, the controversial ordering of the two outer valence orbitals 3a(1)(') and 1a(2)(") has also been assigned unambiguously.