Spectroscopic constants and transition properties on the singlet states of van der Waals molecules Cd-RG(RG = He,Ne,Ar,Kr,Xe,Rn)

By using CCSD(T) and EOM-CCSD methods together with quasirelativistic energy-consistent small-core pseudopotentials and large atom-centered basis sets as well as bond functions, the potential energy curves (PECs) for the ground state and several low-lying singlet excited states of the van der Waals molecular systems between cadmium atom interacting with RG atoms (RG = He, Ne, Ar, Kr, Xe and Rn) are obtained. The dispersion coefficients of ground state for Cd-RG have been computed. And the spectroscopic constants of the bound states of Cd-RG molecules have been calculated, the spectroscopic constants of ground state and C-1 pi state of Cd-RG complexes are in reasonable agreement with the available theoretical and experimental results; the vertical excitation energies of singlet low-lying excited states are also obtained. And the transition dipole moments (TDMs) of (3)(1)sigma(+)-X-1 sigma(+) and (4)(1)sigma(+)-X-1 sigma(+) transitions are discussed, which would be helpful to understand the transition properties of Cd-RG complex. Furthermore, frequencies of vibrational transitions, rotational constants, Franck-Condon factors (FCFs) of C-1 pi-X-1 sigma(+) transition and oscillator strengths of Cd-RG have also been acquired. The present work would be of value to understand on the electronically excited states of Cd-RG molecule, especially the electronic structure and spectroscopic characteristics of the singlet excited states.

Automated summary

By using CCSD(T) and EOM-CCSD methods with pseudopotentials and basis sets, the potential energy curves (PECs) for the ground state and excited states of Cd-RG molecular systems have been obtained. The spectroscopic constants, excitation energies, and transition moments have also been studied. Additionally, vibrational transitions, rotational constants, Franck-Condon factors, and oscillator strengths of Cd-RG have been acquired.