环戊烯分子内价轨道1a′的电子动量谱学研究

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.

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

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.