【摘要】 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1200eV加结合能.通过HartreeFock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(polestrength)的信息.更多还原

【Abstract】 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 symmetric non-coplanar kinematics was employed. The experimental momentum profile of the 1a′ inner valence orbital is obtained and compared with the theoretical momentum distributions calculated by using Hartree-Fock and density functional theory methods with the basis sets STO-3G, 6-31G, 6-311++G and aug-cc-pVTZ. The pole strength of the 1a′ inner valence orbital is estimated and the electron correlation effects are discussed.更多还原