College of Physics and Electronics, Shandong Normal University, Jinan 250014, China.
J Chem Phys. 2013 May 7;138(17):174305. doi: 10.1063/1.4803116.
A new global potential energy surface for the ground electronic state (1(2)A') of the Ar+H2(+)→ArH(+)+H reaction has been constructed by multi-reference configuration interaction method with Davidson correction and a basis set of aug-cc-pVQZ. Using 6080 ab initio single-point energies of all the regions for the dynamics, a many-body expansion function form has been used to fit these points. The quantum reactive scattering dynamics calculations taking into account the Coriolis coupling (CC) were carried out on the new potential energy surface over a range of collision energies (0.03-1.0 eV). The reaction probabilities and integral cross sections for the title reaction were calculated. The significance of including the CC quantum scattering calculation has been revealed by the comparison between the CC and the centrifugal sudden approximation calculation. The calculated cross section is in agreement with the experimental result at collision energy 1.0 eV.
一个新的全球势能面为基态（1（2）A'）的 Ar+H2(+)→ArH(+)+H 反应已经构建了多参考组态相互作用方法与戴维森修正和基组 aug-cc-pVQZ。使用 6080 从头单点能的所有区域的动力学，多体展开函数形式被用来拟合这些点。量子反应散射动力学计算考虑了科里奥利耦合（CC）进行了新的势能面在一系列的碰撞能量（0.03-1.0 eV）。反应概率和积分截面的标题反应进行了计算。科里奥利耦合量子散射计算的重要性已经揭示了通过比较 CC 和离心突然近似计算。计算的截面与实验结果在碰撞能量 1.0 eV 是一致的。
