电子相关效应和相对论效应对CuIn分子基态X^1∑^+平衡几何构型和稳定性的修正

Corrections of Relativistic Effect and Electron Correlation Effect to Total Energies and Geometric Structures of the Ground State CuIn

使用相对论与非相对论赝势,在HF、B3LYP水平上详细研究了电子相关效应和相对论效应对CuIn分子平衡几何构型和能量的影响。结果显示,电子相关效应缩短核间距,提高振动频率,降低能量;相对论效应加强了它的强度,使CuIn分子更加稳定。同时,在B3LYP水平上采用相对论有效核芯势(RCEP)进行能量扫描得到了CuIn分子势能曲线,给出CuIn分子的力参数和光谱数据。计算结果显示,得到的CuIn分子基态平衡几何、振动频率、解离能等与可得到的试验结果吻合。

A study was conducted to analyse the influences of relativistic effect and electron correlation effect on geometric structures and stabilities of Culn molecule in HF and B3LYP theoretical levels, using relativistic and non - relativistic pseudopotentials. Results showed that the electron correlation effect shortened the bond distances, increased the vibrational fre- quencies, and decreased the energy. The relativistic effects strengthened the intensity of them, and made Culn molecule more stable. Then, with MurreU - Sorbic function form, the total space analytical potential functions were constructed, and spectroscopic data and force constants were derived for CuIn. The molecular equilibrium geometry Re, vibrational frequencies and corresponding reasonable dissociation energy Dc for CuIn were calculated, which are in good agreement with experimental or calculated values in referenses.