SO分子的结构、光谱常数和势能函数  

Structure and potential energy function of SO molecule

作　　者：李媛[1] 

机构地区：[1]商丘师范学院物理与电气信息学院,河南商丘476000

出　　处：《商丘师范学院学报》2013年第9期41-44,共4页Journal of Shangqiu Normal University

基　　金：国家自然科学基金资助项目(No.11247295)

摘　　要：采用Gaussian09软件,选用密度泛函的B3LYP方法及组态相互作用的CCSD和QCISD方法,配有多种基组对SO分子基态进行几何优化,选出B3LYP/6-311+G(2df)方法,进行谐振频率和单点能扫描计算,利用此数据拟合了SO分子的M-S势能函数,其拟合曲线与单点势能值符合很好.本文计算得到的核间距R、光谱常数Be,αe,ωe,ωeχe的结果与文献值、实验值比较达到了更高的精度,并首次计算出了力常数f2,f3,f4,这些结果可为三原子分子及动力学的研究提供有力的理论依据.Based on the Gaussian09 calculation software, B3LYP 、CCSD and QCISD method has been used to optimize the possible ground -state structures of SO molecule with the 6-311+G(2df) basis sets.Frequency and single-point energy scan for SO have been calculated .Spectral parameters ( Be ,αe ,ωe ,ωeχe ) of the SO ground state are obtained by least square fitting to the Murrell -Sorbie function , All calculation results are in good agreement with experimental data.In this work, spectral parameters (Be,αe,ωe,ωeχe) and force constants (f2,f3, f4 ) of SO for ground state are shown for the first time .This calculation may provide a good testing ground for investigation of SO later .

关 键 词：SO 结构 势能函数 

分 类 号：O461.1[理学—电子物理学]