论文标题
锥形交叉点对羟基OH超精细淬灭的影响与超低SR原子发生冲突
Effects of Conical Intersections on Hyperfine Quenching of Hydroxyl OH in collision with an ultracold Sr atom
论文作者
论文摘要
对锥形交叉点（CI）对电子弛豫的影响，从激发态到基态的横向进行了充分的研究，但尚不清楚它们对反应物分子中高精细淬灭的影响。在这里，我们报道了羟基自由基OH的超低碰撞动力学，其SR原子导致OH超细状态的淬灭。我们对该过程的量子力学计算表明，由于圆锥形几何形状的锥形交叉点附近的异常分子动力学，淬灭是有效的。我们观察到弹性和非弹性速率系数在K x 10 MK以下的碰撞能量中均具有广泛的散射共振特征。它们被识别为p-或d波形的共振。我们还描述了与这些非反应性碰撞相关的电子电位，它们的糖化程序以及顺式附近的绝热电位之间的非绝热耦合。
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 k x 10 mK. They are identified as either p- or d-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.
