中国物理B ›› 2010, Vol. 19 ›› Issue (9): 93102-093102.doi: 10.1088/1674-1056/19/9/093102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

The theoretical study on the potential energy curve for X 3Δ state of TiO molecule

徐国亮, 夏要争, 贾光瑞, 刘玉芳, 张现周   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • 收稿日期:2009-07-23 修回日期:2009-12-24 出版日期:2010-09-15 发布日期:2010-09-15
  • 基金资助:
    Project supported by the Basic Research Program of Education Bureau of Henan Province, China (Grant No. 2010A140008), and the National Natural Science Foundation of China (Grant No. 10774039) and the Natural Science Foundation of Henan Province, China (Gr

The theoretical study on the potential energy curve for X 3Δ state of TiO molecule

Xu Guo-Liang(徐国亮)†, Xia Yao-Zheng(夏要争), Jia Guang-Rui(贾光瑞), Liu Yu-Fang(刘玉芳), and Zhang Xian-Zhou(张现周)   

  1. College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China
  • Received:2009-07-23 Revised:2009-12-24 Online:2010-09-15 Published:2010-09-15
  • Supported by:
    Project supported by the Basic Research Program of Education Bureau of Henan Province, China (Grant No. 2010A140008), and the National Natural Science Foundation of China (Grant No. 10774039) and the Natural Science Foundation of Henan Province, China (Grant No. 092300410249).

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摘要： This paper applies the density functional theory method to optimise the structure for X 3Δ state of TiO molecule with the basis sets 6-31G, 6-31++G and 6-311G**. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31++G is most suitable for the optimal structure calculations of X 3Δ state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31++G method for the ground state, then it uses a least square fitted to Murrell--Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.

Abstract: This paper applies the density functional theory method to optimise the structure for X 3Δ state of TiO molecule with the basis sets 6-31G, 6-31++G and 6-311G**. Comparing the attained results with the experiments, it obtains the conclusion that the basis set 6-31++G is most suitable for the optimal structure calculations of X 3Δ state of TiO molecule. The whole potential energy curve for the electronic state is further scanned by using B3P86/6-31++G method for the ground state, then it uses a least square fitted to Murrell–Sorbie functions, at last it calculates the spectroscopic constants and force constants, which are in better agreement with the experimental data.

Key words: B3P86, TiO, potential energy function, spectroscopic constants

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