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用能量一致相对论有效核芯势和参阅文献基础上添加极化函数 4f2g的价基组 ,在密度泛函理论 (DFT)、多体微扰MPn和组态相关理论QCISD水平上计算了LaCl分子结构、离解能和振动频率 .根据原子分子反应静力学原理 ,导出LaCl分子基态可能的电子状态和离解极限 ,用DFT中的B3LYP方法计算了基态X1 Σ+ 势能曲线 ,拟合得到了Murrell Sorbie解析势能函数及其在平衡位置附近的Dunham展开式 ,由此计算的振转常数与实验光谱数据完全符合 .得到的解析势能函数可用于计算振转光谱精细跃迁结构和原子分子碰撞反应动力学过程
Based on the energy-consistent relativistic effective core-core potential and the literature-based valence group with 4f2g polarization function, the molecular structure of LaCl was calculated on the basis of density functional theory (DFT), multi-body perturbation MPn and configuration-related theory QCISD , The dissociation energy and the vibrational frequency.According to the principle of atomic-molecule reaction statics, the possible electronic states and dissociation limits of the ground state of LaCl are deduced. The potential curve of the ground state X1Σ + is calculated by the B3LYP method in DFT, and the Murrell-Sorbie potential energy Function and its Dunham expansion near the equilibrium position, the calculated vibrational constants are in good agreement with the experimental spectroscopic data. The analytical potential energy function obtained can be used to calculate the vibrational fine-grained transition structure and atomic-molecular collision reaction kinetics