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题名: Theoretical studies on TiP6+ and Ti2P6+ binary clusters
作者: Pan, GB;  Feng, JK;  Ren, AM;  Han, CY;  Gao, Z
关键词: titanium/phosphorus binary clusters ;  geometric structures ;  DFT
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2002-05-01
卷: 23, 期:5, 页:893-896
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 titanium/phosphorus binary clusters of TiP6+ and Ti2P6+ are explored by means of density functional theory(DFT) quantum chemical calculations The effects of polarization functions and electron correlation are included in these calculations. The results show that the most stable structures of TiP6+ and Ti2P6+ belong to the C-3v and D-6h point group respectively. Our forecast to the properties of the clusters is in good agreement with the experimental results.
关键词[WOS]: VIBRATIONAL-SPECTRA ;  IONS ;  PHOTODISSOCIATION ;  PHOTOLYSIS ;  N=1-5
语种: 英语
WOS记录号: WOS:000175831000035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139092
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 TiP6+ and Ti2P6+ binary clusters[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2002,23(5):893-896.
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