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． The geometries of HCnS- and HSCn-1-9) isomeric clusters were optimized by HF6 / 31G based on ab initio energy gradient method, and their total electron energies were calculated. The results show that HCnS- is stabler than the corresponding HSCn-. From the energy difference of adjacent cluster ions and the average atomic binding energy of cluster ions, we can see that HCnS- with n is even and cluster ions with HSCn- odd than n are stable. The difference of energy decreases with the increase of n. Calculation and experimental results exactly match. The dissociation energies of HCnS-lost H, HC, HC; S, CS and C2S and HSCn-lost H, HS, HSC, C, C2 and C36 dissociation pathways were also calculated respectively. Ions more stable.