Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel.
J Am Chem Soc. 2009 Mar 4;131(8):2818-20. doi: 10.1021/ja8087482.
We show how charge transfer excitations at molecular complexes can be calculated quantitatively using time-dependent density functional theory. Predictive power is obtained from range-separated hybrid functionals using nonempirical tuning of the range-splitting parameter. Excellent performance of this approach is obtained for a series of complexes composed of various aromatic donors and the tetracyanoethylene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.
我们展示了如何使用含时密度泛函理论定量计算分子复合物中的电荷转移激发。通过对范围分离参数进行非经验调谐，从范围分离混合泛函中获得了预测能力。该方法在一系列由各种芳香供体和四氰乙烯受体组成的复合物中表现出优异的性能，为在实际体系中对电荷转移激发进行系统的非经验定量研究铺平了道路。
