CCl_2体系的结构和性质研究

Structures and Properties of the CCl_2 System

采用组态相互作用法QClSD在6-311++G**基组下对分子体系CCl2进行了ab initio计算,得到该体系的两个平衡结构:Cl-CCl(X1A1)角型结构和C-ClCl(X1∑+)线性结构,并计算出它们的结构、能量和力常数.Cl-CCl(X1A1)角型结构为体系的最稳定结构,属于C2v点群;线性C-ClCl(X1∑+)结构为体系的另一稳定结构,属于亚稳态,其分子点群为C∞v.

The equilibrium structures and force constants for the angular configuration C1-CC1 and the linear con- figuration C - C1C1 of CC12 system have been calculated based on ab initio calculation using QCISD/6 - 311 ＋ ＋ G^＊ ＊ method. The angular configuration molecule C1 - CCI（ X^1 At ） in C2, point group is the most stable structure, while the stable linear configuration C -C1C1 in C. v point group belongs to the metastable state.