Be_2C_6^(2-)的排斥库仑能垒和稳定性

The Repulsive Coulomb Barrier and Stability of Be_2C_6^(2-) Dianions

利用abinitio方法,在HF/6-311+G 水平上研究了铍碳双原子体系Be2C2-6,发现只有直线分子是可以稳定存在的,在对所有的16种直线结构的能量和振动频率的计算表明,除有两个构型存在虚频外,其他均在势能面的极小点上.其中两个Be原子分割三对C-C三键的异构体在几何上是最稳定的,表示为C2BeC2BeC2-2.进一步在HF/6 311+G 和MP2/6 311+G 水平上计算了Be6C2-2的排斥库仑能垒(RCB),同时给出了RCB的解析表达式为:V(r)=A+B(r-E)+C(r-E)exp(-D(r-E))其中A,B,C,D和E是拟合参数.

Mixed beryllium-carbon dianion Be_2C^(2-)_6 has been investigated using ab initio. The geometries, vibrational frequencies, electron total energy of the 16 kinds of isomers of Be_2C^(2-)_6 dianion are carried out at HF/6-311+G~* level. The results show that their most stable isomers are better referred as C_2BeC_2BeC^(2-)_2. The repulsive Coulomb barriers (RCB) of the most stable isomer are calculated on the basis of HF and MP2 with the 6-311+G~* basis set. The general analytical formula of RCB for the Be_2C^(2-)_6 dianions is suggested as, V(r)=A+B(r-E)+C(r-E)exp(-D(r-E)), where A, B, C, D and E are the fitting parameters.