中文摘要：

利用第三代高效率电子动量谱仪,分别在600和1500eV两种不同入射电子能量下获得了二茂铁（ferrocene）分子外价轨道的电离能谱和电子动量谱的相关实验结果.并利用非相对论与标量相对论密度泛函方法计算出了二茂铁的重叠型和交错型两种不同构象的理论动量谱.两种构象的外价轨道一一对应,理论电子动量谱基本一样.对二茂铁的外价轨道,在低动量区观测到了强烈的扭曲波效应,这与这些轨道主要由铁原子的3d轨道构成有关.通过相对论和非相对论计算结果的比较,表明相对论效应对于二茂铁的外轨道动量分布几乎没有影响.

英文摘要：

The binding energy spectrum and electron momentum spectra of outer valence orbitals of ferrocene have been obtained by using our high efficiency electron momentum spectrometer at two different impact energies of 600 eV and 1500 eV. The theoretical momentum profiles of outer valence orbitals of ferrocene for the eclipsed and staggered conformations have been calculated by non-relativistic and scalar relativistic density functional methods. It was found that the outer valence orbitals in the eclipsed conformation are in one-to-one correspondence with the ones in the staggered conformation,and there is little difference between theoretical momentum profiles of them. In addition,it was found that relativistic effects have little influence on the momentum distributions of outer valence orbital of ferrocene. Strong distorted wave effect in the low momentum region related to the outer valence orbitals were observed,Which is due to that those orbitals are mainly composed of Fe 3d atomic orbital.