Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
Effects of conical intersections on hyperfine quenching of hydroxyl OH in collision with an ultracold Sr atom
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DOI：
10.1038/s41598-020-71068-w
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发表时间：
2020-06
影响因子：
4.6
通讯作者：
Ming Li;J. Kłos;A. Petrov;Hui Li;S. Kotochigova
中科院分区：
文献类型：
--
作者：
Ming Li;J. Kłos;A. Petrov;Hui Li;S. Kotochigova
锥形交叉点（CI）对电子弛豫的影响，从激发态到基态的过渡，已经得到了很好的研究，但它们对反应物分子中超精细猝灭的影响尚不清楚。在这里，我们报告的超冷碰撞动力学的羟基自由基OH与Sr原子导致淬火OH超精细状态。我们的量子力学计算这个过程表明，淬火是有效的，由于在共线几何的圆锥形交叉附近的异常分子动力学。我们观察到广泛的散射共振功能在弹性和非弹性速率系数在碰撞能量低于。它们被识别为任意波形共振。我们还描述了这些非反应性碰撞相关的电子势，它们的非绝热过程，以及非绝热耦合附近的CI潜力。
The effect of conical intersections (CIs) on electronic relaxation, transitions from excited states to ground states, is well studied, but their influence on hyperfine quenching in a reactant molecule is not known. Here, we report on ultracold collision dynamics of the hydroxyl free-radical OH with Sr atoms leading to quenching of OH hyperfine states. Our quantum-mechanical calculations of this process reveal that quenching is efficient due to anomalous molecular dynamics in the vicinity of the conical intersection at collinear geometry. We observe wide scattering resonance features in both elastic and inelastic rate coefficients at collision energies below. They are identified as eitherp- ord-wave shape resonances. We also describe the electronic potentials relevant for these non-reactive collisions, their diabatization procedure, as well as the non-adiabatic coupling between the diabatic potentials near the CIs.