The possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer simulation. The analysis is carried out by the example of molecules of a series of polyenes (butadiene, hexatraene, octatetraene, decapentaene, and decatetraene), their various cis- and trans-rotational isomers, and phenyl-substituted polyenes. Ranges of relative concentrations of molecules similar in their spectral properties, where reliable interpretation of time-resolved spectra of mixtures and both qualitative and quantitative analyses are possible, are determined. The use of computer simulation methods for oprimizing full-scale experiments in femtosecond spectroscopy is shown to hold much promise.
The manipulation of massive ro-vibronic superpositions using time-frequency-resolved coherent anti-Stokes Raman scattering (TFRCARS): from quantum control to quantum computing
Vibronic fine structure in the nitrogen 1s photoelectron spectra from Franck-Condon simulations. III. Rules for amine/imine N atoms in small N-heterocycles
Applicability of the thawed Gaussian wavepacket dynamics to the calculation of vibronic spectra of molecules with double-well potential energy surfaces
Franck-Condon Simulation of Vibrationally-Resolved X-ray Spectra for Diatomic Systems: Validation of Harmonic Approximation and Density Functional Theory
Investigation of the luminescence of $\mathrm{[UO_2X_4]^{2-}}$ (X=Cl, Br) complexes in organic phase using time-resolved laser-induced fluorescence spectroscopy and quantum chemical simulations
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 chiral X-Ray photoelectron spectroscopy with transiently enhanced atomic site-selectivity: a Free Electron Laser investigation of electronically excited fenchone enantiomers
High Resolution Overtone Spectroscopy of HNC$^+$ and HCN$^+$
Max Planck Institute for Extraterrestrial Physics（马克斯·普朗克地外物理研究所）；School of Chemistry, University of Edinburgh（爱丁堡大学化学学院）；Stavropoulos Center for Complex Quantum Matter, Department of Physics and Astronomy, University of Notre Dame（圣母大学斯塔夫罗普洛斯复杂量子物质中心）；Department of Surface and Plasma Science, Faculty of Mathematics and Physics, Charles University（查理大学数学与物理学院表面与等离子体科学系）
