【摘要】 采用多参考组态相互作用方法计算了ZnHg二聚体两个低激发∏态(1∏,3∏)的原子间相互作用势能曲线.用Murrel-Sorbie函数拟合得到了相应的解析势能函数,并用其计算力常数,进而确定了光谱常数.所得结果与仅有的理论工作进行了比较.基于所得势能曲线,通过解分子中原子核运动的薛定谔方程预测了各电子态的振动能级.更多还原

【Abstract】 The multireference configuration interaction (MRCI) electronic energy calculations with effective core potentials have been carried out for two low-lying excited states (~1∏, ~3∏) of ZnHg dimer. Potential energy curves (PECs) are generated. The PECs are fitted to analytical potential energy functions (APEFs) using the Murrel-Sorbie potential function. The computational equilibrium interatomic distances and dissociation energies are compared with the theoretical values available in the literature. Some important spectroscopic parameters are calculated. Based on the PECs, the vibrational levels of the two states are predicted by solving Schrdinger equation of nuclear motion.更多还原