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Theoretical studies on TiP6+ and Ti2P6+ binary clusters
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
2002-05-01
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
关键词[WOS]VIBRATIONAL-SPECTRA ; IONS ; PHOTODISSOCIATION ; PHOTOLYSIS ; N=1-5
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.
语种英语
WOS记录号WOS:000175831000035
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被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139092
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Pan, GB,Feng, JK,Ren, AM,Han, CY,&Gao, Z.(2002).Theoretical studies on TiP6+ and Ti2P6+ binary clusters.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,23(5),893-896.
MLA Pan, GB,et al."Theoretical studies on TiP6+ and Ti2P6+ binary clusters".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 23.5(2002):893-896.
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