Based on the potential energy surface reported by Yuan and co-workers (Phys. Chem. Chem. Phys. 17 (2015) 11732-11739), the specific state (v₀ = 0, j₀ = 0) dynamics calculations of the Li(²S) + H₂(X¹Σ_g⁺) → LiH(X¹Σ⁺) + H(²S) reaction were performed using the time-dependent wave packet and quasi-classical trajectory methods in the collision energy range from 2.0 to 3.0 eV. The reaction probability, integral cross section, differential cross section, the distribution of LiH product and so on were reported at state-to-state level of theory. The results obtained by quasi-classical trajectory method are in good agreement with quantum values, which indicates that the quantum effect is not very apparent. The differential cross sections results indicate that the abstract reaction mechanism is dominant in the reaction.

基于Yuan和他的同事报告的势能面（Phys.Chem.Chem.Phys.17（2015）11732-11739），Li的比态（v ₀ = 0，j ₀ = 0）动力学计算（²小号）+ H ₂（X ¹ Σ_克⁺）→的LiH（X ¹ Σ ⁺）+ H（²小号使用时变波包和准经典轨迹方法在2.0至3.0 eV的碰撞能量范围内进行反应。在状态到状态的理论水平上报告了反应概率，积分截面，微分截面，LiH产物的分布等。准经典轨迹法得到的结果与量子值吻合良好，表明量子效应不是很明显。不同的横截面结果表明，抽象反应机理在反应中占主导地位。