论文标题
具有自旋轨道耦合和奇数电子的系统的化学反应速率：贝瑞的相位是否导致两个状态交叉的有意义的自旋依赖性核动力学？
Chemical Reaction Rates for Systems with Spin-Orbit Coupling and an Odd Number of Electrons: Does Berry's Phase Lead to Meaningful Spin-Dependent Nuclear Dynamics for a Two State Crossing?
论文作者
论文摘要
在非常简单的避免穿越的背景下，我们研究了复杂的绝热耦合在确定自旋依赖性速率常数和散射状态的影响。我们发现，如果分子几何形状不是线性的，并且浆果力不是零，则可以找到产物的显着自旋极化。这项研究强调，在分析旋转轨道偶联（和复杂的哈密顿量）的非绝热反应时，必须考虑浆果力如何影响核运动 - 至少在气相反应的背景下。目前，工作正在进行中，直到将这些结论推到近年来观察到有趣的自旋选择的凝结阶段。
Within the context of very simple avoided crossing, we investigate the investigate the effect of a complex diabatic coupling in determining spin-dependent rate constants and scattering states. We find that, if the molecular geometry is not linear and the Berry force is not zero, one can find significant spin polarization of the products. This study emphasizes that, when analyzing nonadiabatic reactions with spin orbit coupling (and a complex Hamiltonian), one must consider how Berry force affects nuclear motion -- at least in the context of gas phase reactions. Work is currently ongoing as far as extrapolating these conclusions to the condensed phase where interesting spin selection has been observed in recent years.
