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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States
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Molecular Excited States: Accurate Calculation of Relative Energies and Electronic Coupling Between Charge Transfer and Non-Charge Transfer States

机译：分子激发态：电荷转移和非电荷转移状态之间相对能量的精确计算和电子耦合

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摘要

We show for a series of six small donoracceptor dyads that the energy difference between non-charge transfer (non-CT) and charge transfer (CT) excited states, as well as the squares of the electronic couplings between these states, can be predicted from first-principles using variational orbital adapted configuration interaction singles (VOA-CIS) theory. VOA-CIS correctly predicts the observed experimental trends in these values and provides quantitative accuracy roughly on par with a modern long-range corrected density functional, omega B97X. Using VOA-CIS and ?B97X, the experimental energy difference between the non-CT and CT excited states is predicted with root mean squared errors of 0.22 eV and 0.21 eV, respectively. The square of the electronic coupling between these states is predicted with root mean squared errors of 0.08 eV(2) and 0.07 eV(2), respectively. Orbital optimized CIS (OO-CIS) and CIS(D), two perturbative corrections to CIS, provide a significant correction to the errant relative energies predicted by CIS, but the correction is insufficient to recover the experimentally observed trend.
机译：我们显示了一系列的六个小供体受体二元组，可以根据以下公式预测非电荷转移（non-CT）和电荷转移（CT）激发态之间的能量差，以及这些状态之间的电子耦合平方第一原理使用变轨适应的结构相互作用单打（VOA-CIS）理论。 VOA-CIS可以正确预测这些值中观察到的实验趋势，并可以提供与现代远程校正的密度泛函omega B97X相当的定量准确性。使用VOA-CIS和？B97X，可以预测非CT和CT激发态之间的实验能量差，均方根误差分别为0.22 eV和0.21 eV。预测这些状态之间的电子耦合的平方分别具有0.08 eV（2）和0.07 eV（2）的均方根误差。轨道优化的CIS（OO-CIS）和CIS（D）是对CIS的两次微扰修正，对CIS所预测的相对能量进行了重大修正，但修正不足以恢复实验观察到的趋势。

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