Study of the structures and stabilities of the VOx(x=1-5) molecules by density function theory

Acta Chimica Sinica ›› 2008, Vol. 66 ›› Issue (1): 23-30. Previous Articles Next Articles

Original Articles

VOx(x=1-5)团簇结构与稳定性的DFT研究

谌晓洪杜泉王玲王红艳高涛朱正和

西华大学物理实验中心 Physics and Chemistry School, Xihua university Physics and Chemistry School,Xihua University 四川大学原子分子物理研究所四川大学(西区)原子与分子物理研究所四川大学(西区)原子与分子物理研究所

投稿日期:2007-04-03 修回日期:2007-07-07 发布日期:2008-01-14
通讯作者: 谌晓洪

Study of the structures and stabilities of the VOx(x=1-5) molecules by density function theory

DU Quan¹ WANG Ling¹ SHEN Xiao-Hong*^,1,2 WANG Hong-Yan² GAO Tao² ZHU Zheng-He²

(¹School of Physics and Chemistry, Xihua University, Chengdu 610039)
(² Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065)

Received:2007-04-03 Revised:2007-07-07 Published:2008-01-14
Contact: Chen Xiao-Hong

Abstract

The Geometric configuration, electronic structure, vibration frequencies, electronic properties and energy levels of gaseous VOx(x=1-5) were calculated with B3lyp method under relativistic effective core potential (RECP). The calculations show that their geometric configurations of possible ground states tend to be a stereo-structure. Their possible ground states are as followings: VO (4Σ), VO2 (2A1), VO3 (2A), VO4 (2A2), and VO5 (4B2). Compared their energy gaps and electronic properties, the VO4 molecule has the most stable structure and VO is unstable. The average VO bonds increase with the O atom numbers.

Key words: VOx molecule, density functional theory (DFT), RECP, structure and stability

Cite this article

DU Quan WANG Ling SHEN Xiao-Hong*^,1,2 WANG Hong-Yan² GAO Tao² ZHU Zheng-He² . Study of the structures and stabilities of the VOx(x=1-5) molecules by density function theory[J]. Acta Chimica Sinica, 2008, 66(1): 23-30.

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VOx(x=1-5)团簇结构与稳定性的DFT研究

Study of the structures and stabilities of the VOx(x=1-5) molecules by density function theory

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