A High-Precision Calculation of Bond Length and Spectroscopic Constants of Hg ₂ Based on the Coupled-Cluster Theory with Spin—Orbit Coupling

Abstract

Based on the two-component relativistic effective core potential and matched basis sets cc-pwcvnz-pp (n=Q, 5), combining the completed basis-set extrapolation of electronic correlation energy and the fourth-order polynomial fitting technique, the bond length and spectroscopic constants of Hg2 are studied by the coupled cluster theory with spin-orbit coupling. Spin-orbit coupling is included in the post Hartree-Fock procedure, i.e., in the coupledcluster iteration, to obtain more reliable theoretical results. The results show that our theoretical values agree with the experimental values very well and will be helpful to understand the spectral character of Hg2.