气态肼的三种电子能谱和量子化学研究

X-RAY PHOTOELECTRON AND X-RAY INDUCED AUGER ELECTRON SPECTROSCOPIC STUDY OF GASEOUS HYDRAZINE AND THEIR QUANTUM MECHANICAL STUDIES

本文应用X射线光电子能谱技术测得了气态肼的内层电子能谱、Auger电子能谱和价带电子能谱,对其电子结构进行了系统研究.又采用不同能量的X射线为激发源,对比了MgK和ZrM价带能谱,定性地获得了肼的分子轨道的组成.本文对肼的电子能谱进行了量子化学研究,用从头计算法给出分子轨道波函数的成分,并指认了能谱.实验结果和计算值之间的一致性很好.

X-ray photoelectron spectroscopy(XPS)has been used to study hydrazine sys-tematically.Some spectra related to the core,the valence and Auger electrons have been obtained.Mg Kand Zr Msoft X-rays are taken as radiation sources for the measure-ments.The valence shell spectrum using Mg Kis compared to that of Zr Min order to show how the molecular orbitals are composed.Finally,ab initio calculations give the components of the Wave functions of hadrazine and assignments of the spectra.The agreement between experimental and calculated values is satisfactorily good.