We present time dependent quantum wave packet calculations for the $\mathrm{ND}\left(a^1\mathrm{\Delta }\right)+{\mathrm{D}}^{\text{'}}\left({}^2\mathrm{S}\right)$reaction on the modified $N{H}_2{\stackrel{\sim }{A}}^2{A}_1$ potential energy surface using the real wave packet and flux analysis methods. Initial- state- resolved reaction probabilities, cross sections and rate constants were obtained taking into account the Coriolis Coupling (CC). The significance of including the CC quantum scattering calculations has been revealed by the comparison between the CC and the Centrifugal Sudden (CS) approximation calculation. The calculated thermal reaction rate constant is in a good agreement with the available experimental data and semiclassical results.

中文翻译：

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科里奥利偶联对ND + D反应的影响研究

我们提出时间相关的量子波包计算 $\mathrm{ND}\left({\mathrm{一个}}^{\mathrm{1个}}\mathrm{\Delta }\right)+{\mathrm{d}}^{\text{'}}\left({}^{\mathrm{2个}}\mathrm{小号}\right)$对改装的反应 $ñH_{\mathrm{2个}}{\stackrel{〜}{\mathrm{一个}}}^{\mathrm{2个}}{\mathrm{一个}}_{\mathrm{1个}}$势能面使用实波包和通量分析方法。考虑到科里奥利耦合（CC），获得了初始状态分辨的反应概率，截面和速率常数。通过CC和离心突触（CS）近似计算之间的比较，揭示了包括CC量子散射计算在内的重要性。计算得到的热反应速率常数与可用的实验数据和半经典结果非常吻合。