MgS分子的基态(~1∑^+)结构与解析势能函数  

Structure and Analytic Potential Energy Function for the Ground State of MgS Molecule

作　　者：张淑华[1] 

机构地区：[1]宜宾学院实验与教学资源管理中心,四川宜宾644000

出　　处：《宜宾学院学报》2010年第12期91-93,共3页Journal of Yibin University

摘　　要：应用原子分子反应静力学方法推导出了MgS基态分子的电子状态和离解极限,采用密度泛函理论(DFT)的B3LYP方法,分别在6-311++G(df,pd)、6-311++G(2df,2pd)、6-311++G(3df,3pd)和cc-PVDZ等基组下,优化出MgS分子的基态稳定结构为单重态的C∞V构型,得出其相应的平衡核间距、基态的简正振动频率和离解能.并运用量子化学从头计算的方法,计算出各阶力常数和光谱数据,得出MgS分子的解析势能函数,该势能函数再现了MgS平衡结构的准确性.The possible electronic state and the reasonable dissociation limit for the ground state of MgS molecule were determined based on atomic and molecular reaction statics.According to the B3LYP method of density functional theory(DFT),on these levels of 6-311++G(df,pd),6-311++G(2df,2pd),6-311++G(3df,3pd) and cc-PVDZ,the equilibrium geometry of MgS molecule have been calculated.The harmonic frequency and the dissociation energy have been also obtained.The analytic potential energy function of MgS molecule has b...

关 键 词：势能函数 离解极限 力常数 光谱数据 

分 类 号：O561.1[理学—原子与分子物理]