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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype
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Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as a Prototype

机译：使用蒽 - 四环乙烯络合物作为原型的蒽 - 四环乙烯复合物的非抗衡性动力学

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摘要

Surface hopping quantum mechanical/molecular dynamics simulations have been performed for the tetracyanoethylene-anthracene complex to investigate the evolution of charge-transfer (CT) states after excitation into a locally excited (LE) state of anthracene. The scaled opposite-spin (SOS) second-order algebraic diagrammatic construction (SOS-ADC(2)) has been used to achieve a balanced description of LE and CT states. The calculations have been performed for two media, the gas phase and water (described by molecular mechanics, MM). The two dynamics variants show strongly different behaviors. Even though in both cases the conversion from the LE state to lower-lying CT states occurs with 100 fs, in the gas phase, the system remains in the excited state for longer than 2 ps, while in water, it returns to the ground state within 0.5 ps. Moreover, while in the gas phase the original neutral equilibrium structure should be recovered, in water, the ion-pair (IPr) CT state is strongly stabilized, creating a new competing ground-state isomer. Thus, we predict that the ground state of the complex in water should be composed of two species, the original neutral state and an IPr state. The existence of an IPr ground state in strongly polar environments opens interesting possibilities for the design of efficient charge-separating organic donor-acceptor interfaces.
机译：已经对四环乙烯 - 蒽复合物进行了表面跳跃量子力学/分子动力学模拟，以研究激发到局部激发（LE）蒽酮的激发后的电荷转移（CT）状态的进化。缩放的相对旋转（SOS）二阶代数示意图（SOS-ADC（2））已被用于实现LE和CT状态的平衡描述。已经对两个介质，气相和水进行了计算（由分子力学，MM）描述。这两个动态变体表现出强烈不同的行为。即使在两种情况下，从LE状态转换为低洼CT状态，在100 fs中，在气相中，系统仍保持在激发状态，持续超过2 ps，而在水中，它返回到地面状态在0.5 ps之内。此外，在气相中应该回收原始中性平衡结构，在水中，离子对（IPR）CT状态强烈稳定，形成新的竞争地面异构体。因此，我们预测，水中复合物的地位应由两个物种，原始中立状态和知识产权状态组成。强极性环境中的IPR接地状态的存在为设计有效的电荷分离有机施主界面的设计开辟了有趣的可能性。

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