Ultrafast X-ray Diffraction Probe of Coherent Spin-State Dynamics in Molecules,The Journal of Physical Chemistry Letters

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Ultrafast X-ray Diffraction Probe of Coherent Spin-State Dynamics in Molecules
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-01-11 , DOI: 10.1021/acs.jpclett.3c02892
Xiaoyu Mi ₁ , Ming Zhang ₁ , Zheng Li _{1,

2,

3}

Affiliation

We propose an approach to probe coherent spin-state dynamics of molecules using circularly polarized hard X-ray pulses. For the dynamically aligned nitric oxide molecules in a coherent superposition spin–orbit coupled electronic state that can be prepared through stimulated Raman scattering, we demonstrate the capability of ultrafast X-ray diffraction to not only reveal the quantum beating of the coherent spin-state wave packet but also image the spatial spin density of the molecule. With a circularly polarized ultrafast X-ray diffraction signal, we show that the electronic density matrix can be retrieved. The spatiotemporal resolving power of ultrafast X-ray diffraction paves the way for tracking transient spatial wave function in molecular dynamics involving the spin degree of freedom.

中文翻译：

分子相干自旋态动力学的超快 X 射线衍射探针

我们提出了一种使用圆偏振硬 X 射线脉冲探测分子相干自旋态动力学的方法。对于可以通过受激拉曼散射制备的相干叠加自旋轨道耦合电子态动态排列的一氧化氮分子，我们证明了超快 X 射线衍射的能力，不仅揭示了相干自旋态波的量子跳动数据包还可以对分子的空间自旋密度进行成像。通过圆偏振超快 X 射线衍射信号，我们表明可以恢复电子密度矩阵。超快X射线衍射的时空分辨能力为跟踪涉及自旋自由度的分子动力学中的瞬态空间波函数铺平了道路。

更新日期：2024-01-11

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