The excitation functions (reaction cross-section as a function of collision energy) of the F + HD(v = 0, 1; j = 0, 1) benchmark system have been calculated in the 0.01–6 meV collision energy interval using a time-independent hyperspherical quantum dynamics methodology. Special attention has been paid to orbiting resonances, which bring about detailed information on the three-atom interaction during the reactive encounter. The location of the resonances depends on the rovibrational state of the reactants HD(v,j), but is the same for the two product channels HF + D and DF + H, as expected for these resonances that are linked to the van der Waals well at the entrance. The resonance intensities depend both on the entrance and on the exit channels. The peak intensities for the HF + D channel are systematically larger than those for DF + H. Vibrational excitation leads to an increase of the peak intensity by more than an order of magnitude, but rotational excitation has a less drastic effect. It deceases the resonance intensity of the F + HD(v = 1) reaction, but increases somewhat that of F + HD(v = 0). Polarization of the rotational angular momentum with respect to the initial velocity reveals intrinsic directional preferences in the F + HD(v = 0, 1; j = 1) reactions that are manifested in the resonance patterns. The helicities (Ω = 0, Ω = ±1) possible for j = 1 contribute to the resonances, but that from Ω ± 1 is, in general, dominant and in some cases exclusive. It corresponds to a preferential alignment of the HD internuclear axis perpendicular to the initial direction of approach and, thus, to side-on collisions. This work also shows that external preparation of the reactants, following the intrinsic preferences, would allow the enhancement or reduction of specific resonance features, and would be of great help for their eventual experimental detection.

中文翻译：

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F + HD（v = 0，1; j = 0，1）反应：轨道共振的立体动力学性质

F + HD（v = 0，1; j = 0，1）基准系统的激发函数（反应截面与碰撞能量的函数）是使用时间在0.01–6 meV碰撞能量区间内计算的独立的超球量子动力学方法。已经特别注意了轨道共振，它带来了反应性相遇期间三原子相互作用的详细信息。共振的位置取决于反应物HD（v，j），但两个产品通道HF + D和DF + H相同，这是与入口处与范德华峰相关的这些共振所期望的。共振强度取决于入口通道和出口通道。HF + D通道的峰值强度在系统上大于DF + H的峰值强度。振动激励导致峰值强度增加一个数量级以上，但旋转激励的效果不那么强烈。它会降低F + HD（v = 1）反应的共振强度，但会稍微增加F + HD（v = 0）的共振强度。旋转角动量相对于初始速度的极化揭示了F + HD（v = 0，1; j= 1）共振模式中显示的反应。j = 1可能存在的螺旋度（Ω = 0，Ω =±1）有助于共振，但通常由Ω ±1引起的螺旋是主要的，在某些情况下是排他的。它对应于垂直于接近初始方向的HD核轴的优先对齐，因此对应于侧面碰撞。这项工作还表明，按照固有的偏好，反应物的外部制备将允许增强或降低特定的共振特征，并且对于最终的实验检测将有很大的帮助。