Ab initio study on the singlet states of Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecules

Abstract

The computations on the potential energy curves (PECs) oftheground state and low-lying singlet excited states for Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule have been carried out using coupled-cluster with single and double excitations (CCSD), coupled-cluster with single and double excitations and perturbative contribution of connected triple excitations (CCSD(T)) methods and the equation-of-motion coupled cluster method restricted to single and double excitations (EOM-CCSD). The spectroscopic constants of all the bound states of Zn-RG have been calculated, and comparisons with the available experimental and theoretical works have been made for the ground state and C1Π state of the Zn-RG complexes, reasonable agreement is found. The transition dipole moments (TDMs) functions of C1Π-X1Σ+ and D1Σ+-X1Σ+ transitions, the vibrational band origins, rotational constants and Franck-Condon factors of C1Π-X1Σ+ transition have also been reported, which would be of value to understand the transition properties of Zn-RG. Our study is expected to be helpful for deep understanding on the electronic structure and spectroscopy of Zn-RG van der Waals molecules.