Show simple item record

dc.contributor.authorLiu, ZY
dc.contributor.author刘朝阳
dc.contributor.authorHuang, RB
dc.contributor.author黄荣彬
dc.contributor.authorZheng, LS
dc.contributor.author郑兰荪
dc.date.accessioned2012-08-13T04:31:01Z
dc.date.available2012-08-13T04:31:01Z
dc.date.issued1997
dc.identifier.citationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,1997,18(5):782-785zh_CN
dc.identifier.issn0251-0790
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13483
dc.description.abstractAb initio calculations were carried on the cluster anions composed of 1 similar to 9 carbon atoms, a sulfur atom and a hydrogen atom, Two structural isomers, HCnS- and HSCn- were considered and HF/6-31G* basis 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.zh_CN
dc.language.isozhzh_CN
dc.publisherHIGHER EDUCATION PRESSzh_CN
dc.subjectab initio calculationzh_CN
dc.subjectcarbon/sulfur cluster ionszh_CN
dc.subjectfragmentation energyzh_CN
dc.titleAb initio calculations on HCnS- and HSCn- cluster ionszh_CN
dc.typeArticlezh_CN


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record