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

The computations on the potential energy curves (PECs) of the ground 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 C1ll state of the Zn-RG complexes, reasonable agreement is found. The transition dipole mo-ments (TDMs) functions of C1ll-X1E+ and D1E+-X1E+ transitions, the vibrational band origins, rotational con-stants and Franck-Condon factors of C1ll-X1E+ 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.

Automated summary

Computations were carried out on the potential energy curves (PECs) of Zn-RG (RG = He, Ne, Ar, Kr, Xe, Rn) molecule using various methods, and spectroscopic constants and transition properties were calculated. The results were compared with experimental and theoretical works, showing reasonable agreement. This study provides valuable insights into the electronic structure and spectroscopy of Zn-RG van der Waals molecules.