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

Abstract

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 C¹Π 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)¹Σ⁺-X¹Σ⁺ and (4)¹Σ⁺-X¹Σ⁺ 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 C¹Π-X¹Σ⁺ 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Potential energy curve
• EOM-CCSD
• spectroscopic constants
• transition dipole moments

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant numbers 11874177, 12274178]; the Natural Science Foundation of Jilin Province, China [grant number YDZJ202101ZYTS157]; the High Performance Computing Center of Jilin University and high performance computing cluster Tiger@ IAMP.