摘要
应用量子化学从头计算能量解析梯度法，以HF6／31G为基组优化了HCnS-与HSCn-1～9）同分异构团簇离子的几何结构，计算了它们的电子总能量．结果显示HCnS-比相应的HSCn-稳定．从相邻簇离子的能量差及簇离子的平均原子结合能可知n为偶数的HCnS-和HSCn-较n为奇数的簇离子稳定，能量的差异随着n的增加而逐渐减小．计算和实验结果完全相符．还分别计算了HCnS-失去H、HC、HC；、S、CS和C2S以及HSCn-失去H、HS、HSC、C、C2和C36条解离途径的解离能，同样证明n为偶数的簇离子较稳定．
Ab initio calculations were carried on the cluster anions composed of 1-9 carbon atoms, a sulfur atom and a hydrogen atom. Two structural isomers, HCnS- and HSCn,were considered and HF/6-31Gbasis set was selected for the calculation of the optimum molecular geometry, total electron energy and fragmentation energy of various dissociation paths. The calculated results show that, among the two structural isomers, HCnS- is more stable than HSCn, and the cluster anions with even n are more stable than those with odd n.The calculation result is consistent with the experimental observations.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第5期782-785,共4页
Chemical Journal of Chinese Universities
基金
国家教委"跨世纪优秀人材计划"资助
关键词
从头算
碳硫簇离子
解离能
碳原子簇
团簇
Ab initio calculation, Carbon/sulfur cluster ions, Fragmentation energy
