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

We present a new potential energy surface for Kr–CO2 which incorporates its dependence on the asymmetric Q3 normal mode with CO2 in both ground (υ3 = 0) and the first excited (υ3 = 1) states were generated by integration of this potential over the Q3 coordinate. Each potential is found to have a T-shaped global minimum. The radial DVR/angular FBR method are applied to calculate the rovibrational energy levels. The calculated band origin shifts, microwave and infrared spectra are in good agreement with the available experiment values.