CCSD(T) calculation of the ground-state potential energies for the Hg-rare-gas van der Waals molecules

被引:10
|
作者
Czuchaj, E [1 ]
Krosnicki, M [1 ]
机构
[1] Univ Gdansk, Inst Theoret Phys & Astrophys, PL-80952 Gdansk, Poland
关键词
D O I
10.1088/0953-4075/33/23/314
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
The spectroscopic parameters (R-e, D-e, omega (e)) for the ground state of the weakly bound Hg-rare-gas (He, Ne, Ar, Kr, Xe) van der Waals molecules have been calculated at the valence coupled-cluster with single and double excitations and perturbative contribution of connected triple excitations level, using quasirelativistic energy-consistent small-core pseudopotentials and large atom-centred basis sets. The theoretical potentials have been obtained without fitting to any experimental data. Very good agreement of the theoretical results with available experimental data has been found.
引用
收藏
页码:5425 / 5434
页数:10
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