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题名: Theoretical studies on the structures of Ti3P6+ cluster
作者: Pan, GB;  Feng, JK;  Ren, AM;  Han, CY;  Gao, Z
关键词: Ti3P6+ clusters ;  geometric structure ;  DFF
刊名: ACTA CHIMICA SINICA
发表日期: 2002-09-01
卷: 60, 期:9, 页:1586-1590
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: The possible geometrical structures and relative stability of Ti3P6+ cluster are explored by means of density functional theory (DFT) calculations. The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structure of Ti3P6+ belongs to the C-s point group. The properties of Ti3P6+ is in good agreement with the experimental results.
关键词[WOS]: IONS ;  PHOTODISSOCIATION ;  PHOTOLYSIS
语种: 英语
WOS记录号: WOS:000178292400009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139078
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
Pan, GB,Feng, JK,Ren, AM,et al. Theoretical studies on the structures of Ti3P6+ cluster[J]. ACTA CHIMICA SINICA,2002,60(9):1586-1590.
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