Theoretical Studies on the Structures of Ti_3P_6~+ Cluster

Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (9): 1586-1590. Previous Articles Next Articles

Original Articles

Ti_3P_6~+团簇结构的理论研究

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);中国科学院化学研究所.北京 (100080)

发布日期:2002-09-15

Theoretical Studies on the Structures of Ti_3P_6~+ Cluster

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

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University,Changchun(130023)

Published:2002-09-15

Abstract

The possible geometrical structures and relative stability of Ti_3P_6~+ 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 Ti_3P_6~+ belongs to the C_s point group. The properties of Ti_3P_6~+ is in good agreement with the experimental results.

Key words: TITANIUM, PHOSPHORUS, CLUSTER COMPOUND, CONFIGURATION, STABILITY, PHOTOLYSIS, LASER

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Cite this article

Pan Gebo;Feng Jikang;Ren Aimin;Han Chunying;Gao Zhen. Theoretical Studies on the Structures of Ti_3P_6~+ Cluster[J]. Acta Chimica Sinica, 2002, 60(9): 1586-1590.

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Ti_3P_6~+团簇结构的理论研究

Theoretical Studies on the Structures of Ti_3P_6~+ Cluster

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