过渡金属硫化物阳离子(MS_n^+,M=Sc,Ti,n=1,2,3)的理论研究  

Theoretical Study on the Transition Metal-Sulfide Ions(MS_n^+,M=Sc,Ti,n=1,2,3)

作　　者：余仕问[1] 姚立峰[1] 谢小光[1] 

机构地区：[1]曲靖师范学院化学与生命科学系,云南曲靖655011

出　　处：《曲靖师范学院学报》2008年第3期26-31,共6页Journal of Qujing Normal University

基　　金：国家自然科学基金项目"激发态过渡金属硫化物与无机气态小分子反应机理的理论研究"(20563005)

摘　　要：用密度泛函理论研究了气相中过渡金属硫化物阳离子(MSn+,M=Sc,Ti,n=1,2,3).获得了各种离子的几何结构、电子结构、光谱性质及热力学数据,确定了其基态结构,并和已有实验数据作了对比.根据我们的理论计算,ScS+,TiS+的基态分别为1Σ+,2Δ.其主要电子组态分别为1σ222σ1π4,12σ2σ21π41δ.MS2+的各种离子基态结构是三元环型结构,ScS2+,TiS2+的基态分别为1A′,2A′.MS3+的可能结构有直线型结构、三角锥型结构和以M+为中心的平面结构.经过反复计算,优化各种结构并对每一结构做振动频率分析,得到ScS3+,TiS3+基态分别为:3A″,2A″.The information of transition metal sulfides cations （MSn ＋ , M = Sc, Ti, n = 1,2,3） in the gas phase have been studied by using density functional theory （DFT）. We propose the geometric structures, electronic structures, spectrum natures and thermodynamics data, so that we can confirm the ground state of each cation. The calculation results are compared with the available experimental data. According to our theoretical calcula- tions , the ground states of ScS＋, TiS＋ are 1∑＋,2△respeetively, and their main configurations are 1σ2σ21π4,1σ^22σ2141δ1 respectively. The ground states of ScS2＋, TiS2＋ are 1A＇,2A＇, respectively, are three - member- cyclic structures. The ground states of ScS3 ＋ , TiS3 ＋ are 3 A＂, 2A＂ respectively, with cone - shaped structure.

关 键 词：密度泛函理论 过渡金属硫化物阳离子 B3LYP 电子结构 

分 类 号：O622.7[理学—有机化学]