Author/Authors :
Wang، نويسنده , , Zhongquan and Feng، نويسنده , , Eryin and Zhang، نويسنده , , Chunzao and Sun، نويسنده , , Chunyan، نويسنده ,
Abstract :
The first potential energy surface for the Xe–CO2 complex has been generated using the CCSD(T) method. The basis sets employed are: aug-cc-pVQZ for the C and O atoms, and aug-cc-pVQZ-PP for the Xe atom, with an additional (3s3p2d2f1g) set of midbond functions. The surface has a global minimum of −258.805 cm−1 at T-shaped with Re = 7.15a0. Bound state energies have been calculated for seven Xe–CO2 isotopologues. Calculated microwave transition frequencies for the various isotopologues are in good agreement with the experimental data.
