화학공학소재연구정보센터
Chemical Physics Letters, Vol.619, 14-17, 2015
The potential energy surface and microwave spectra of the Xe-CO2 complex
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 = 7.15a(0). 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. (C) 2014 Elsevier B.V. All rights reserved.