An accurate prediction of the infrared spectra for Rg–CS2 (Rg = He, Ne, Ar) complexes in the ν1 + ν3 region of CS2 monomer

Abstract We constructed three potential energy surfaces (PESs) for the ground and excited states of each complex including He–CS 2 , Ne–CS 2 , and Ar–CS 2 , respectively. Based on these PESs, the bound state calculations were performed to determine the rotational levels of the ground and excited states. Combining the experimental spectroscopic parameters of ground state and the rotational level differences between the ground and excited states, we accurately predicted the infrared spectra in the ν 1 and ν 1 + ν 3 regions of CS 2 monomer. The determined spectroscopic parameters and transition frequencies are in excellent agreement with the available experimental data.