标题： 化学结构对核心激发态中超快自旋动力学的影响 显示英文标题

标题： Effect of chemical structure on the ultrafast spin dynamics in core-excited states

摘要： 最近高强度和超短X射线脉冲的来源的发展激发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变组态相互作用方法，从理论上探讨了由亚飞秒X射线脉冲引发的过渡金属配合物中的自旋翻转动力学。 不同中心金属离子和配体对自旋翻转动力学的特性和效率的影响被重点研究。 根据我们的结果，配位球的微小变化不会导致动力学的定性差异，而中心离子的性质更为关键。 然而，一系列过渡金属的行为表现出与一般预期不一致的趋势。 因此，必须逐案分析自旋动力学的特殊性。 显示英文摘要

摘要： 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.