AlN,GaN和InN分子基态的结构和解析势能函数(英文)

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.

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

The equilibrium geometries, harmonic frequencies and dissociation energies of the ground states of AlN, 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 ( , Be, and ) of each state is calculated through the relationship between analytical potential energy function and spectroscopic data, and compared with the experimental data.