Intermolecular potential energy surface, microwave and infrared spectra of the Kr-CO2 complex from ab initio calculations

► A new potential energy surface including the antisymmetric Q3 normal mode of CO2 for Kr-CO2 is constructed. ► Both potentials with CO2 at both the ground (υ3 = 0) and the first (υ3 = 1) vibrational excited states are found to have a T-shaped global minimum. ► The calculated band origin shifts, microwave and infrared spectra are in good agreement with the available experiment values.