Theoretical study on the complexes of He, Ne and Ar

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

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.

Keywords: potential energy curve analytical potential energy function spectroscopic parameter

Received: 09 March 2010
Revised: 10 April 2010
Accepted manuscript online:

PACS:	31.15.bw	(Coupled-cluster theory)
	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)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10674114 and 10974078).

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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 2010 Chin. Phys. B 19 123102

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Theoretical study on the complexes of He, Ne and Ar

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