Theoretical studies on TiP2^+,TiP4^+ and Ti2P4^+  binary clusters

Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (8): 1190-1195. Previous Articles Next Articles

Original Articles

TiP2^+,TiP4^+,Ti2P4^+二元团簇的理论研究

潘革波;封继康;任爱民;韩春英;高振

吉林大学理论化学研究所.长春(130023);理论化学计算国家重点实验室;中国科学院化学研究所.北京(100080);分子反应动力学国家重点实验室

发布日期:2001-08-15

Theoretical studies on TiP2^+,TiP4^+ and Ti2P4^+ binary clusters

Pan Gebo;Feng Jikang;Ren Aimin;Han Chunying;Gao Zhen

Jilin Univ, Inst Theoret Chem.Changchun(130023);Inst of Chem, CAS. Beijing(100080)

Published:2001-08-15

Abstract

The possible geometrical structures and relative stability of titanium-phosphorus binary clusters of TiP2^+,TiP4^+ and Ti2P4^+ 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 TiP2^+,TiP4^+ and Ti2P4^+ belong to the C2v, C2v and D2d point group respectively. Our forecast to the properties of the clusters is in good agreement with the experimental results.

Key words: PHOSPHORUS COMPOUNDS, TITANIUM COMPOUNDS, ELECTRONIC STRUCTURE, GEOMETRICAL ISOMERISM

CLC Number:

O641

Cite this article

Pan Gebo;Feng Jikang;Ren Aimin;Han Chunying;Gao Zhen. Theoretical studies on TiP2^+,TiP4^+ and Ti2P4^+ binary clusters[J]. Acta Chimica Sinica, 2001, 59(8): 1190-1195.

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TiP2^+,TiP4^+,Ti2P4^+二元团簇的理论研究

Theoretical studies on TiP2^+,TiP4^+ and Ti2P4^+ binary clusters

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