论文部分内容阅读
在使用B3LYP密度泛函进行几何构型优化和振动频率计算得到的硫原子团簇负离子的结构中,分子的总能量最低的S9- 到 S13-的同分异构体呈螺旋状构型。另外也计算了螺旋状的Sn- (n = 14~20)的结构。大多数的的硫负离子是链状结构,这与相应中性硫原子团簇的环状构型完全不同。
The S9- to S13- isomers with the lowest total energy of the molecules have a helical configuration in the structure of sulfur atom anions calculated using the B3LYP density functional theory for geometric configuration optimization and vibrational frequency calculation. In addition, the helical structure of Sn- (n = 14-20) was also calculated. Most of the sulfur anions are chained, which is quite different from the ring configuration of the corresponding neutral sulfur cluster.