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?,The Journal of Physical Chemistry A

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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?
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2020-09-01 , DOI: 10.1021/acs.jpca.0c04562
Yanze Wu ₁ , Gaohan Miao ₁ , Joseph E Subotnik ₁

Affiliation

Within the context of a simple avoided crossing, we investigate the effect of a complex-valued 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-valued 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.

中文翻译：

具有自旋轨道耦合和奇数个电子的系统的化学反应速率：Berry的相是否会导致有意义的自旋依赖核动力学，用于两态交叉？

在一个简单的避免交叉的背景下，我们研究了复数值非绝热耦合在确定自旋相关的速率常数和散射状态中的作用。我们发现，如果分子几何形状不是线性的并且贝里力不为零，则可以发现产物的显着自旋极化。这项研究强调，在分析具有自旋轨道耦合（和复数值哈密顿量）的非绝热反应时，必须考虑贝里力如何影响核运动-至少在气相反应的情况下。目前，将这些结论推论到浓缩阶段的工作正在进行中，近年来，人们已经观察到了有趣的自旋选择。

更新日期：2020-09-18

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