| Theoretical study on the complexes of He,Ne and Ar |
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| 作者姓名： | 童小菲 杨传路 肖静 王美山 马晓光 |
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| 作者单位： | School of Physics,Ludong University |
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| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078). |
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| 摘 要： | This paper investigates the effect of basis sets through the potential energy curves(PECs) of six rare gas complexes He 2,Ne 2,Ar 2,He-Ne,He-Ar,and Ne-Ar.The coupled cluster singles and doubles method with perturbative treatment of triple excitations,doubly augmented basis sets of d-aug-cc-pVQZ,bond functions,and basis set superposition errors are employed.The diffuse function is more effective than the polarization function on describing the dissociation energy.The PECs are fitted into analytical potential energy functions(APEFs) using three expressions.It is found that all the expressions are suitable for describing the complexes of rare gases.Based on these APEFs,the spectroscopic parameters are calculated and the results are compared with the theoretical and experimental data available in the literature.
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| 关 键 词： | potential energy curve analytical potential energy function spectroscopic parameter |
| 收稿时间： | 3/9/2010 12:00:00 AM |
Theoretical study on the complexes of He, Ne and Ar |
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| Tong Xiao-Fei,Yang Chuan-Lu,Xiao Jing,Wang Mei-Shan and Ma Xiao-Guang.Theoretical study on the complexes of He,Ne and Ar[J].Chinese Physics B,2010,19(12):123102-123102. |
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| Authors: | Tong Xiao-Fei Yang Chuan-Lu Xiao Jing Wang Mei-Shan and Ma Xiao-Guang |
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| Affiliation: | School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China;School of Physics, Ludong University, Yantai 264025, China |
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| Abstract: | This paper investigates the effect of basis sets through the potential energy curves (PECs) of six rare gas complexes He2, Ne2, Ar2, He–Ne, He–Ar, and Ne–Ar. The coupled cluster singles and doubles method with perturbative treatment of triple excitations, doubly augmented basis sets of d-aug-cc-pVQZ, bond functions, and basis set superposition errors are employed. The diffuse function is more effective than the polarization function on describing the dissociation energy. The PECs are fitted into analytical potential energy functions (APEFs) using three expressions. It is found that all the expressions are suitable for describing the complexes of rare gases. Based on these APEFs, the spectroscopic parameters are calculated and the results are compared with the theoretical and experimental data available in the literature. |
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| Keywords: | potential energy curve analytical potential energy function spectroscopic parameter |
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