Abstract
The CCSD(T) approach based on two-component relativistic effective core potential with spin–orbit interaction just included in coupled cluster iteration is adopted to study the spectroscopic constants of ground states of Kr2, Xe2 and Rn2 dimers. The spectroscopic constants have significant basis set dependence. Extrapolation to the complete basis set limit provides the most accurate values. The spin–orbit interaction hardly affects the spectroscopic constants of Kr2 and Xe2. However, the equilibrium bond length is shortened about 0.013Å and the dissociation energy is augmented about 18cm−1 by the spin–orbit interaction for Rn2 in the complete basis set limit.
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