论文标题
由核动力学引起的接近总电子自旋分离：扰动实用值的圆锥形交叉路口与复杂的自旋轨耦合
Near Total Electronic Spin Separation as Caused by Nuclear Dynamics: Perturbing a Real-Valued Conical Intersection with Complex-Valued Spin-Orbit Coupling
论文作者
论文摘要
我们研究了一个实值圆锥形交叉点附近的核动力学，该圆锥形交叉路口受到复杂的自旋轨道耦合的扰动。对于具有两个传出通道的模型的哈密顿型模型，我们发现即使是小的自旋轨道耦合也会因浆果力而极大地影响途径选择，从而导致极大的自旋选择性（有时甚至100％）。因此，这封信为有机化学家开始设计使用核运动和圆锥形交集（与标准旋转轨道耦合）的自旋设备打开了大门，以实现自旋选择。反之亦然，对于物理化学家而言，这封信还强调，应纠正对未来的半经典交叉交叉（迄今为止忽略的浆果力）的半经典模拟，以考虑到当动力学通过圆锥形交叉点附近的动态传递时不可避免地会产生的自旋极化。
We investigate the nuclear dynamics near a real-valued conical intersection that is perturbed by a complex-valued spin-orbit coupling. For a model Hamiltonian with two outgoing channels, we find that even a small spin-orbit coupling can dramatically affect the pathway selection on account of Berry force, leading to extremely large spin selectivity (sometime as large as 100%). Thus, this Letter opens the door for organic chemists to start designing spintronic devices that use nuclear motion and conical intersections (combined with standard spin-orbit coupling) in order to achieve spin selection. Vice versa, for physical chemists, this Letter also emphasizes that future semiclassical simulations of intersystem crossing (which have heretofore ignored Berry force) should be corrected to account for the spin polarization that inevitably arises when dynamics pass near conical intersections.
