Beijing Key Laboratory of Energy Environmental Catalysis, State Key Laboratory of Organic-Inorganic Composites , Beijing University of Chemical Technology , Beijing 100029 , People's Republic of China.
Dipartimento di Scienze Chimiche e Farmaceutiche , Università di Trieste , 34127 Trieste , Italy.
J Chem Theory Comput. 2018 Jul 10;14(7):3703-3714. doi: 10.1021/acs.jctc.8b00250. Epub 2018 Jun 28.
We introduce individual component maps of rotatory strength (ICM-RS) and rotatory strength density (RSD) plots as analysis tools of chiro-optical linear response spectra deriving from time-dependent density functional theory (TDDFT) simulations. ICM-RS and RSD allow one to visualize the origin of chiro-optical response in momentum or real space, including signed contributions and therefore highlighting cancellation terms that are ubiquitous in chirality phenomena, and should be especially useful in analyzing the spectra of complex systems. As test cases, we use ICM-RS and RSD to analyze circular dichroism spectra of selected (Ag-Au)(SR) monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and understanding, and eventually rational design, in chiro-optical studies of complex systems.
我们引入了旋光强度的个体分量图（ICM-RS）和旋光强度密度（RSD）图作为分析手性光学线性响应谱的工具，这些响应谱源自于含时密度泛函理论（TDDFT）模拟。ICM-RS 和 RSD 允许我们在动量或实空间中可视化手性光学响应的起源，包括符号贡献，因此突出了在手性现象中普遍存在的抵消项，这对于分析复杂体系的光谱应该特别有用。作为测试案例，我们使用 ICM-RS 和 RSD 来分析选定的（Ag-Au）（SR）单层保护金属纳米团簇的圆二色光谱，展示了所提出的工具在复杂体系的手性光学研究中得出见解和理解，最终进行合理设计的潜力。
