论文标题
化学结构对核心激发状态超快自旋动力学的影响
Effect of chemical structure on the ultrafast spin dynamics in core-excited states
论文作者
论文摘要
强烈和超短X射线脉冲来源的最新发展刺激了在超快时间尺度上发生的现象的理论研究。在本研究中，使用基于密度矩阵的时间依赖性构型相互作用方法在理论上解决了由亚周期X射线脉冲触发的过渡金属复合物中的自旋翼型动力学。不同的中央金属离子和配体对自旋流动动力学特征和效率的影响被焦点。根据我们的结果，协调球的轻微变化不会导致动力学的质量差异，而中央离子的性质更为关键。但是，一排过渡金属的行为证明了与一般期望不一致的趋势。因此，必须以案例对案例分析自旋动力学的特殊性。
Recent developments of the sources of intense and ultrashort X-ray pulses stimulate theoretical studies of phenomena occurring on ultrafast timescales. In the present study, spin-flip dynamics in transition metal complexes triggered by sub-femtosecond X-ray pulses are addressed theoretically using a density matrix-based time-dependent configuration interaction approach. The influence of different central metal ions and ligands on the character and efficiency of spin-flip dynamics is put in focus. According to our results, slight variations in the coordination sphere do not lead to qualitative differences in dynamics, whereas the nature of the central ion is more critical. However, the behavior in a row of transition metals demonstrates trends that are not consistent with general expectations. Thus, the peculiarities of spin dynamics have to be analyzed on a case-to-case basis.
