A potential energy surface (PES) for the lowest ²${\mathrm{A}}^{\prime }$ state of LiHO⁺ is constructed using ab initio calculations. The MRCI method with AVQZ and AV5Z basis sets is employed during the calculations. The artificial neural network is utilized to fit the analytical PES based on 28552 energy points which are extrapolated to the complete basis set limit. The reaction dynamics of the O + LiH⁺ ⟶ Li⁺ + HO reaction is investigated by means of quasi-classical trajectory method. The dynamics results show that the reaction mechanism dominating the title reaction changes from indirect to direct mechanism with increasing collision energy.

中文翻译：

---

LiHO ⁺系统的新势能面和O + LiH ⁺反应的动力学研究

最低^2的势能面（PES）${\mathrm{一个}}^{\prime }$使用从头算来构造LiHO ^+的状态。在计算过程中采用具有AVQZ和AV5Z基集的MRCI方法。人工神经网络用于基于28552个能量点拟合分析的PES，这些能量点被外推到完整的基本设置极限。通过准经典轨迹法研究了O + LiH ⁺ ⟶Li ⁺ + HO反应的动力学。动力学结果表明，随着碰撞能量的增加，主导标题反应的反应机理从间接机理转变为直接机理。