团簇Mo_(2)S_(4)的极化率与电子自旋密度的计算分析

Calculation Analysis of the Polarizability and Electron Spin Density of Cluster Mo_(2)S_(4)

为了解团簇Mo_(2)S_(4)的形变情况及电子自旋分布对其稳定性的影响,在密度泛函理论的基础上对团簇Mo_(2)S_(4)的极化率和电子自旋密度进行了系统的计算分析,并得出以下结果:团簇分子的变形程度与其空间结构有关;三重态中,构型1(3)、4(3)外围电子自旋密度分布均匀,各原子间成键强度相近,稳定性较好,同理,构型2^((3))、3^((3))、5^((3))的外围电子自旋密度分布不均匀,对称性差,各原子间成键强度不同,稳定性较差;团簇分子的稳定性并不单一地由电子自旋密度所决定.

In order to understand the deformation of cluster Mo_(2)S_(4) and the influence of electron spin distribution on its stability,the polarizability rate and electron spin density of cluster Mo_(2)S_(4) are systematically calculated and analyzed on the basis of density functional theory.The results show that the deformation degree of cluster molecules is related to its spatial structure.In the triplet state,the peripheral electrons with configuration 1(3)and 4(3)have uniform electron spin density distribution,and the bonding strength between atoms is similar,with good stability,similarly,the peripheral electrons with configuration 2(3)and 3(3)as well as 5(3)have non-uniform electron spin density distribution and poor symmetry,the bonding strength between the atoms is different,and the stability is poor.The stability of cluster molecules is not solely determined by the electron spin density.