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

doi:10.1088/1674-1056/19/9/093102

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.

Keywords: B3P86 TiO potential energy function spectroscopic constants

Received: 23 July 2009
Revised: 24 December 2009
Accepted manuscript online:

PACS:	3120
	3150
	3620K

Fund: 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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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) The theoretical study on the potential energy curve for X ³Δ state of TiO molecule 2010 Chin. Phys. B 19 093102

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

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