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Theoretical studies on TiP6+ and Ti2P6+ binary clusters
Pan, GB; Feng, JK; Ren, AM; Han, CY; Gao, Z
KeywordTitanium/phosphorus Binary Clusters Geometric Structures Dft
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2002-05-01
Volume23Issue:5Pages:893-896
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordVIBRATIONAL-SPECTRA ; IONS ; PHOTODISSOCIATION ; PHOTOLYSIS ; N=1-5
AbstractThe 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.
Language英语
WOS IDWOS:000175831000035
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/139092
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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