BeCl自由基基态结构与势能函数

Structure and Potential Energy Function for the Ground State of BeCl Radical

利用原子分子反应静力学原理,推导出了基态BeCl(X2Σ+)分子的合理离解极限.在B3LYP/cc-pVQZ理论水平下,对BeCl分子基态的平衡结构和谐振频率进行了优化计算,在优化计算基础上对基态BeCl分子进行单点能扫描,并将扫描结果拟合成了Murrell-Sorbie函数.利用拟合得到的势能函数,计算BeCl(X2Σ+)分子的光谱常数(D,B,α,ωχ),其结果与实验值符合得较好.

The reasonable dissociation limit for the ground state of BeCl （X^2Σ^＋） is determined based on the atomic and molecular reaction statistics.The equilibrium geometry,harmonic frequency and dissociation energy about the state have been accurately calculated at the B3LYP/cc-pVQZ level of theory.The potential energy curves for BeCl（X2Σ＋） are calculated and fitted to the Murrell-Sorbie function.Then the spectroscopic constants （De,Be,αe,ωeχe） are evaluated and there is a good accord with the experiments.