Perturbation Theory Study of Second-order Mφller-Plesset on the Intermolecular Interactions of CFCl_3 and O_3 Complexes

Full geometry optimizations were performed on the CFCl3 and O3 complexes at the second-order Mller-Plesset perturbation theory(MP2/cc-pVTZ) level and found that A and B complexes are more stable.The interaction energies are-2.39 kcal·mol-1 and-2.29 kcal·mol-1 for A and B complexes using the MP2/aug-cc-pVTZ calculation.According to localized molecular orbital energy decomposition analysis(LMOEDA),these interaction energies are largely dependent on dispersion interactions.