Abstract
We present a new three-dimensional potential energy surface for Xe–CO2 including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. Two vibrationally adiabatic potentials with CO2 in both the ground (υ3 = 0) and the first excited (υ3 = 1) states are generated by the 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 and the Lanczos algorithm are employed to calculate the rovibrational energy levels. The calculated band origin shifts, microwave and infrared spectra based on the two averaged potentials are in good agreement with the available experimental data.
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