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.
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页码:5425 / 5434
页数:10
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