ScH_2分子的结构及分析势能函数

本文利用相对论有效原子实(RECP)和密度泛函(B3LYP)的方法对Sc原子采用SVP基组,对H原子采用6-311++G基组,对ScH_2分子的结构进行了优化,得到了它的平衡几何构型和谐振频率.使用多体项展式理论方法,导出了基态ScH_2分子的分析势能函数,该势能表面准确地再现了ScH_2(C_(2v))平衡结构,然后根据势能函数等值图讨论了反应势能面的静态特征,并利用杂化轨道理论解释了ScH_2分子的结构.

Structures and Potential Energy Function of ScH2 Molecule

This paper use density functional(B3PW91) method with relativistic effective core potential(RECP) to optimize the structure of ScH2 molecule, we apply SVP basis set to Sc atom, 6-311++G basis set to H atom and get the equilibrium nuclear distance, dissociation energies spectral constants and harmonic frequencies ScH2(X2A1) molecule. The potential energy function of ScH2+ molecule is driven by many-body expansion theory. The potential energy surface precisely represents the equilibrium structure of ScH2(C2v) structure. The static state of reactive potential energy surface is also discussed according to the potential energy function contours, and the structure of the ScH2 molecule has been also explained by the hybrid orbital theory.