We assess the performance of different protocols for simulating excited-state X-ray absorption spectra. We consider three different protocols based on equation-of-motion coupled-cluster singles and doubles, two of them combined with the maximum overlap method. The three protocols differ in the choice of a reference configuration used to compute target states. Maximum-overlap-method time-dependent density functional theory is also considered. The performance of the different approaches is illustrated using uracil, thymine, and acetylacetone as benchmark systems. The results provide guidance for selecting an electronic structure method for modeling time-resolved X-ray absorption spectroscopy.
Intensities of all fine-structure resolved rovibrational electric quadrupole absorption lines in $^{16}$O$_2$($X^{3}Σ^{-}_{g}$) calculated with a new $\textit{ab initio}$ quadrupole moment curve
Distinguishing resonance symmetries with energy-resolved photoion angular distributions from ion-pair formation in O$_2$ following two-photon absorption of a 9.3 eV femtosecond pulse
Vibrationally resolved electronic spectra including vibrational pre-excitation: Theory and application to VIPER spectroscopy
振动分辨的电子吸收光谱，包括振动预激发的影响进行计算，以解释和预测振动促进电子共振（VIPER）实验中探测的电子振动跃迁[L. J. G. W. van Wilderen等人，Angew.国际版53，2667（2014）]。为此，我们采用时间独立和时间依赖性的方法的基础上评估的Franck-Condon重叠积分和傅立叶变换的时域波包自相关函数，分别。与时间无关的方法使用FCclasses方法[F. Santoro等人，J. Chem.Phys.126，084509（2007）]。在依赖于时间的方法中，自相关函数通过波包传播和解析表达式的评价获得，包括杜辛斯基旋转效应在内的谐波近似。对于几个中等大小的多原子系统，它示出，选择性预激发特定的振动模式导致的电子吸收光谱的低频边缘的红移，这是VIPER实验的先决条件。这种效应通常在芳香族π系统内的环畸变模式的激发时最明显。理论预测，哪些模式显示最强的VIPER效应被发现与实验非常一致。
Time-Resolved Ultrafast Transient Polarization Spectroscopy to Investigate Nonlinear Processes and Dynamics in Electronically Excited Molecules on the Femtosecond Time Scale
