A full-dimensional quantum dynamics calculation has been carried out to yield the coupled-channel reaction probabilities with total angular momentum J up to 60 for the H + CO₂$\to$OH + CO reaction on the PIP-NN PES. Well converged integral cross section (ICSs) for collision energy up to 2.4 eV were obtained for the ground initial state. As compared with previous study, it is found that the CS approximation substantially underestimated ICSs, which is inadequate for the title reaction. In addition, the agreement between QM and QCT ICSs is quite satisfactory, indicating that the QCT method is rather accurate on describing dynamics of this complex-forming reaction.

已进行了全尺寸量子动力学计算，以得出H + CO _2的总角动量J高达60的耦合通道反应概率$\to$在PIP-NN PES上进行OH + CO反应。对于地面初始状态，获得了高达2.4 eV的碰撞能量的良好收敛的积分截面（ICSs）。与以前的研究相比，发现CS近似值大大低估了ICS，这不足以实现标题反应。此外，QM和QCT ICS之间的协议非常令人满意，这表明QCT方法在描述这种形成络合物的反应动力学方面相当准确。