Ab initio study of the reorganization barrier for bent triatomic species

Four scale models are used to compute the values of ΔEi∗ of several bent triatomic species with two identical bond lengths of 0/1-type (NO2/NO2−, SO2/SO2−, ClO2/ClO2−, O3/O3−). The values of ΔEo∗ are obtained by the dielectric continuum model of the Marcus theory and by requesting a gas-phase molecular volume calculation in gaussian 94 program package. The energies, structural parameters and potential constants for the triatomic redox couples are determined by ab initio MO calculation at MP2(FULL)/6-311+G (2D) level and the values of ΔEi∗ are reported in the four models. The theoretical results are compared with each other and with the experimental findings or literature values and better agreements are found.