POTENTIAL ENERGY SURFACES AND MICROWAVE SPECTRA FOR 20Ne–13C16O2, 22Ne–12C16O2 and 22Ne–13C16O2 COMPLEXES

摘要

We report averaged potential energy surfaces for isotopic Ne–CO2 complexes (20Ne–13C16O2, 22Ne–12C16O2 and 22Ne–13C16O2). According to the latest ab initio potential of 20Ne–12C16O2 (Chen R, Jiao EQ, Zhu H, Xie DQ, J Chem Phys133:104302, 2010) including the Q3 normal mode for the υ3 antisymmetric stretching vibration of the CO2 molecule. We obtain the averaged potentials for 20Ne–13C16O2, 22Ne–12C16O2 and 22Ne–13C16O2 by the integration of the three-dimensional potential over the Q3 coordinate. The averaged potential surfaces are found to have a T-shaped global minimum and two equivalent linear local minima. The radial DVR/angular FBR method and the Lanczos algorithm are applied to calculate the rovibrational energy levels. Comparison with the available observed values showed an overall excellent agreement for all spectroscopic parameters and the microwave spectra.