Chemical Physics Letters, Vol.511, No.4-6, 229-234, 2011
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 Q(3) normal mode with CO2 in both ground (nu(3) = 0) and the first excited (nu(3) = 1) states were generated by integration of this potential over the Q(3) 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. (C) 2011 Elsevier B. V. All rights reserved.