| The theoretical study on the potential energy curve for X~3△ state of TiO molecule |
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| 引用本文： | 徐国亮,夏要争,贾光瑞,刘玉芳,张现周. The theoretical study on the potential energy curve for X~3△ state of TiO molecule[J]. 中国物理 B, 2010, 19(9): 93102-093102. DOI: 10.1088/1674-1056/19/9/093102 |
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| 作者姓名： | 徐国亮 夏要争 贾光瑞 刘玉芳 张现周 |
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| 作者单位： | College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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| 基金项目： | 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 |
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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.
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| 关 键 词： | B3P86 TiO potential energy function spectroscopic constants |
| 收稿时间： | 2009-07-23 |
The theoretical study on the potential energy curve for X 3Δ state of TiO molecule |
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| Xu Guo-Liang,Xia Yao-Zheng,Jia Guang-Rui,Liu Yu-Fang and Zhang Xian-Zhou. The theoretical study on the potential energy curve for X 3Δ state of TiO molecule[J]. Chinese Physics B, 2010, 19(9): 93102-093102. DOI: 10.1088/1674-1056/19/9/093102 |
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| Authors: | Xu Guo-Liang Xia Yao-Zheng Jia Guang-Rui Liu Yu-Fang Zhang Xian-Zhou |
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| Affiliation: | College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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| 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. |
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| Keywords: | B3P86 TiO potential energy function spectroscopic constants |
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