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应用量子化学从头计算方法，在ＨＦ／６－３１Ｇ＊水平上，采用Ｂｅｒｎｙ优化法，优化了ＨＣｎＳ＋和ＨＳＣ＋ｎ（ｎ＝１～９）两种同分异构簇离子的几何构型，计算了它们的电子总能量、相邻簇离子的能量差及其平均原子结合能。计算结果表明，ＨＣｎＳ＋比相应的ＨＳＣ＋ｎ稳定。计算结果还显示，无论是优化后的几何构型，还是各种能量值，均显示出明显的奇偶交替变化的趋势，ｎ为奇数的簇离子比相应的ｎ为偶数的簇离子稳定，这和以前得到的实验结果完全相符。此外，还计算了ＨＣｎＳ＋分别碎裂Ｈ、ＨＣ、ＨＣ２、Ｓ、ＣＳ与Ｃ２Ｓ六条解离途径的解离能。计算结果同样证明成簇碳原子数为奇数的簇离子比较稳定。
The geometries of HCnS + and HSC + n (n = 1-9) isometries were optimized by the ab initio method at the HF / 6-31G * level using the Berny optimization method. Their geometries were calculated The total energy of the electrons, the energy difference between adjacent cluster ions and their average atomic binding energy. The calculation results show that HCnS + is more stable than the corresponding HSC + n. The calculated results also show that both the optimized geometric configurations and the various energy values show a clear trend of alternating odd and even clusters. Cluster ions with odd numbers n are more stable than their corresponding cluster ions with even number n The experimental results obtained before are completely consistent. In addition, the dissociation energies of the six dissociation pathways of H, HC, HC2, S, CS and C2S were respectively calculated for HCnS +. The calculation also proves that cluster ions with odd clusters of carbon atoms are relatively stable.