Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced transition state of OH<sup>−</sup>+CO<sub>2</sub> reaction in aqueous solution

Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced transition state of OH⁻+CO₂ reaction in aqueous solution

Li Chen, Niu Meixing, Liu Peng, Li Yongfang, Wang Dunyou^†

(color online) Comparison between the potential energy profiles calculated along NEB reaction pathway with 10 beads in gas phase (blue) and in aqueous solution (red) for the title reaction, . The black numbers denote the experimental values and the green numbers denote the calculated values using gas-phase data.