“…To obtain complete and exact reactive dynamic information on the H + LiH reaction, an accurate three-dimensional potential energy surface (PES) is a prerequisite. In the reactive PESs reported ,− , until now, the ones of Dunne et al (hereafter DMJ PES), Prudente et al (hereafter PMM PES), and Wernli et al (hereafter WCBG PES) have been applied in various classical and quantum reactive dynamics studies. − ,− ,− ,− It is generally accepted that there is no energy barrier presenting along the reaction path for the H + LiH reaction, ,,,,− and the reaction is highly exothermic by ∼2 eV. ,,,,,− , The WCBG PES supports an exothermicity of ∼2.258 eV. ,,, The DMJ PES is semiempirical, and it holds unphysical wells. , These wells may eventually result in very different dynamical results than the other two PESs . The PMM and WCBG PESs are based on the ab initio calculations of comparable level.…”