In this work, the potential energy surfaces (PES) of the He–CS2, Ar–CS2 and Ar–CS2 were calculated at CCSD(T) level of theory using the aug-cc-pVDZ basis set augmented with a set of midbond functions (3s3p2d1f1g). The calculated PESs were fitted to an analytic expression. The interaction second virial coefficients ( B 12 ) were obtained using the calculated potential energy surface. The sixteen lowest potential energy surfaces of the electronically excited Ar-CS 2 complex were calculated in the singlet state using EOM-CCSD(T) method and mentioned basis set. The interaction PESs with the visible well-depth for all of the configurations are globally fitted to an analytic function. It was found that some forbidden electronic transitions in the CS 2 monomer become possible due to the presence of the Ar atom. The excited state intermolecular potential energy surface of the Ar-CS 2 (V 1 B 2 ) complex was evaluated usingt EOM-CCSD level of the theory and the same basis set. After fitting the interaction energies to analytical functions, the emission spectra of the Ar-CS 2 (V 1 B 2 ) complex related to the different stationary points on the potential energy surface were calculated.
