Ab Initio Calculations on HCnS- and HSCn- Cluster Ions

Abstract

Abstract: 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, HC_nS^- and HSC_n^-,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, HC_nS^- is more stable than HSC_n^-, and the cluster anions with even n are more stable than those with odd n.The calculation result is consistent with the experimental observations.

Key words: Ab initio calculation, Carbon/sulfur cluster ions, Fragmentation energy

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LIU Zhao-Yang, HUANG Rong-Bin, ZHENG Lan-Sun. Ab Initio Calculations on HC_nS^- and HSC_n^- Cluster Ions[J]. Chem. J. Chinese Universities, 1997, 18(5): 782.

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Ab Initio Calculations on HC_nS^- and HSC_n^- Cluster Ions

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