Theoretical study on the complexes of He, Ne and Ar

doi:10.1088/1674-1056/19/12/123102

中国物理B ›› 2010, Vol. 19 ›› Issue (12): 123102-123102.doi: 10.1088/1674-1056/19/12/123102

Theoretical study on the complexes of He, Ne and Ar

童小菲, 杨传路, 肖静, 王美山, 马晓光

School of Physics, Ludong University, Yantai 264025, China

收稿日期:2010-03-09 修回日期:2010-04-10 出版日期:2010-12-15 发布日期:2010-12-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

Theoretical study on the complexes of He, Ne and Ar

Tong Xiao-Fei(童小菲), Yang Chuan-Lu(杨传路)^†, Xiao Jing(肖静), Wang Mei-Shan(王美山), and Ma Xiao-Guang(马晓光)

School of Physics, Ludong University, Yantai 264025, China

Received:2010-03-09 Revised:2010-04-10 Online:2010-12-15 Published:2010-12-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

摘要/Abstract

摘要： 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.

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.

Key words: potential energy curve, analytical potential energy function, spectroscopic parameter

中图分类号: (Coupled-cluster theory)

31.15.bw

31.15.xp (Perturbation theory) 31.50.Bc (Potential energy surfaces for ground electronic states) 31.50.Df (Potential energy surfaces for excited electronic states) 33.15.Fm (Bond strengths, dissociation energies)

童小菲, 杨传路, 肖静, 王美山, 马晓光. Theoretical study on the complexes of He, Ne and Ar[J]. 中国物理B, 2010, 19(12): 123102-123102.

Tong Xiao-Fei(童小菲), Yang Chuan-Lu(杨传路), Xiao Jing(肖静), Wang Mei-Shan(王美山), and Ma Xiao-Guang(马晓光). Theoretical study on the complexes of He, Ne and Ar[J]. Chin. Phys. B, 2010, 19(12): 123102-123102.

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Theoretical study on the complexes of He, Ne and Ar

Theoretical study on the complexes of He, Ne and Ar

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