B~4元素簇的结构与成键特征

在ab initio 6-31G水平上, 用能量梯度法优化了不同构型B~4元素簇的几何结构参数。用组态相互作用方法对相应于7种几何构型的8个电子态, 进行了相关能计算。通过简正坐标分析, 确证了三种稳定构型, 其对应态的能序为:1^Ag(D~2h)<1^A~1(C~20)<3^A~a(T~d)>1^A~1(T~b)。此外, 用定域化分子轨道方法对稳定态的成键性质进行了讨论。

The structures and bonding behavior for B~4 elemental clusters

The geometric parameters of various configurations of B4 clusters have been optimized using an energy gradient method at the level of ab initio 6-13G. The correlation energy of each electronic state corresponding to a given one in seven geometries is calculated with the CI (CI). By the anal. of normal coordinates, the three of stable and metastable structures are determine, and the energy order of these states is: 1Ag(D2h) <1 A1(C2v) <3 A1(Td) <1 A1(Td). In addition, the bonding behavior in above states has been discussed using the LMO method.