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Ab Initio Theoretical Investigation on Geometry and Electronic Structure of H8Si8O12 and H8Si7TiO12 Clusters
Han Juguang,Pan Bicai,Shi Yunyu
Author NameAffiliationE-mail
Han Juguang School of Life ScienceNational Synchrotron Radiation Laboratory and Department of PhysicsUniversity of Science and Technology of ChinaHefei 230026 jghan@ustc.edu.Cn 
Pan Bicai School of Life ScienceNational Synchrotron Radiation Laboratory and Department of PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Shi Yunyu School of Life ScienceNational Synchrotron Radiation Laboratory and Department of PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Abstract:
Geometry optimization,the total energies and chemical shift of Si in H8Si8O12 and H8Si7TiO12 clusters are calculated at the level of HF,MP2 and B3LYP employing 3 - 21G basis sets. The obtained theoretical results of geometry,together with the chimical shift of Si,H8Si8O12 cluster is in good agreement with the experimental results. Geometry of H8Si7TiO12 cluster is also discussed.
Key words:  Cluster,Electronic structure,ab initio
FundProject:国家863基金资助项目
H8Si8O12和H8Si7TiO12 团簇的几何构型和电子结构的从头算研究
韩聚广*,潘必才,施蕴渝
摘要:
应用HF、MP2和杂化的B3LYP方法,使用3-21G基组,对H8Si8O12和H8Si7TiO12团簇的几何构型、总能进行了计算,并在B3LYP/3-21G的水平上对硅原子的核磁共振化学位移进行了研究,得到的几何构型,以及核磁共振化学位移与实验结果进行了比较,发现吻合得很好。计算了H8Si8O12和H8Si7TiO12团簇的Mulliken布居数的大小。并对Si原子被Ti原子取代前后的H8Si8O12体系的几何构型、Mulliken布居数的变化进行了比较和研究。
关键词:  团簇  电子结构  从头算
DOI:1003-7713/2000/06-0661-05
分类号: