SiBr_4及其不同离子态的电子结构研究——紫外光电子能谱(PES)和理论研究  

Observation of Different Ionic State of SiBr_4——Photoelectron Spectroscopic and Theoretical Studies

作　　者：孙政[1] 郑世钧[2] 王殿勋[1] 

机构地区：[1]中国科学院化学研究所动态及稳态结构国家重点实验室,北京100080 [2]河北师范大学化学系,石家庄050091

出　　处：《化学学报》2000年第12期1645-1648,共4页Acta Chimica Sinica

摘　　要：本文详细报道了SiBr_4的紫外光电子能谱(PES)及该化合物不同离子态(X^2T_2,A^2T_1,B^2E,C^2T_2等)的电子结构和性质.实验测得对应基态离子态的绝热电离能I_a(X^2T_2←X^1A_1)=10.532eV,X^2T_2离子态的振动频率为(450±30)cm^(-1).结合理论计算对紫外光电子能谱进行了指认和分析,结果表明X^2T_2,A^1T_1两个离子态存在明显的自旋-轨道耦合作用,自旋-轨道耦合导致的分裂分别为:0.27eV和0.53eV.此外,不同计算方法比较显示外层格林函数方法计算得到电离能与实验吻合很好.The Photoelectron Spectroscopy(PES) and different ionic state of SiBr4 were reported in this paper. The ionic states of SiBr4 + are X2 T2, A2 T1, B2E, C2 T2 respectively. The adiabatic ionization potential of the compound is Ia(X2T2←X1A1) = 10.532eV. A frequency of (450±30)cm-1 was observed in the PES band of X2 T2 ionic state. The assignment of the PE spectrum was performed with the help of the theoretical calculations and the band characters. Obvious Spin - Orbital Coupling split was observed in X2T2 and A2T1 states, and the splitting space are 0.27eV and 0.53eV. The comparison of different calculations shows that the Outer Valence Green' s Function (OVGF) method gives quite good results in ionization potentials calculations.

关 键 词：SiBr4 离子态 紫外光电子能谱 电离能 理论计算 

分 类 号：O657.62[理学—分析化学]