AlN,GaN和InN分子基态的结构和解析势能函数(英文)  

Structure and analytical potential energy functions for the ground state of the AlN,GaN and InN

作　　者：耿振铎[1] 朱遵略[1] 徐国亮[1] 

机构地区：[1]河南师范大学物理与信息工程学院,新乡453007

出　　处：《原子与分子物理学报》2010年第4期631-636,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(10874041);河南省教育厅基础研究基金(2009B140004,2010A140005)

摘　　要：采用密度泛函理论的B3LYP/6-311+G(3df)方法优化计算了A1N,GaN和InN分子基态的平衡结构、振动频率和离解能.根据原子分子反应静力学原理,导出了A1N,GaN和InN分子的合理离解极限,利用Murrell-Sorbie势能函数和从头算结果得到基态相应的解析势能函数并由光谱数据和解析势能函数的关系计算了基态的光谱数据(α_e,B_e,ω_e和ω_ex_e),计算结果与实验数据符合得相当好.The equilibrium geometries, harmonic frequencies and dissociation energies of the ground states of AIN, GaN and InN are calculated using Density Function Theory. The electronic states and dissociation limits of the electronic ground states of AlN, GaN and InN are correctly determined based on group theory and atomic and molecular reaction statics. The analytical potential energy functions of these states have been fitted with Murrell-Sorbie potential energy function from calculation results. The spectroscopic data （αe,Be,ωe and ωeχe） of each state is calculated through the relationship between analytical potential energy function and spectroscopic data, and compared with the experimental data.

关 键 词：密度泛函理论(DFT) 分子结构 离解极限 势能函数 

分 类 号：O561.1[理学—原子与分子物理]