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中国物理学会期刊

环戊烯分子内价轨道1a′的电子动量谱学研究

CSTR: 32037.14.aps.54.4108

An electron momentum spectroscopy investigation on the 1a′ inner valence orbital of cyclopentene

CSTR: 32037.14.aps.54.4108
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  • 报道了环戊烯(C5H8)分子1a′轨道的电子动量谱,并且给出了价 轨道的电离能谱信息 .实验在非共面对称几何条件下用能量多道型电子动量谱仪完成,入射电子的能量为1200 eV 加结合能.通过Hartree-Fock 和密度泛函方法计算得到了C5H8分子 1a′轨道的动量谱. 对1a′轨道的电子动量谱的实验值和理论计算进行了比较,得到了该轨道的极强度(pole s trength)的信息.

     

    The ionization energy spectrum and the spherically averaged momentum distribution of 1a′ inner valance orbital for cyclopentene have been investigated by using a high resolution (ΔE=1.15eV, Δp≈0.1a.u.) electron momentum spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1202—1234eV) and a symmet ric non-coplanar kinematics was employed. The experimental momentum profile of the 1a′ inner valence orbital is obtained and compared with the theoretical m omentum distributions calculated by using Hartree-Fock and density functional th eory methods with the basis sets STO-3G, 6-31G, 6-311++G** and au g-cc-pVTZ. The pole strength of the 1a′ inner valence orbital is estimated and the electron correlation effects are discussed.

     

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