摘要
在ａｂ ｉｎｉｔｉｏ ６－３１Ｇ水平上，用能量梯度法优化了不同构型Ｂ４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：＾１Ａｇ（Ｄ２ｈ）＜＾１Ａ１（Ｃ２０）＜＾３Ａ１（Ｔｄ）＜＾１Ａ１（Ｔｄ）。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 geometric parameters of various configurations of B4 clusters have been optimized using, an energy gradient method at the level of ab initio 6-31G. The correlation energy of each electronic state corresponding to a given one in seven geometries is calculated with the configuration interaction (CI). By the analysis of normal coordinatives, the three of stable and metastable structures are determined, and the energy order of these states is:1Ag(D2h)<1A1(C2v)<3A1(Td)<1A1(Td).In addition, the bonding behavior in above states has been discussed using LMO method.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
1994年第3期223-227,共5页
Acta Chimica Sinica
基金
高等学校博士学科点专项科研基金
国家自然科学基金
