Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules,The Journal of Physical Chemistry A

当前位置： X-MOL 学术 › J. Phys. Chem. A › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Electronic Couplings for Photoinduced Electron Transfer and Excitation Energy Transfer Computed Using Excited States of Noninteracting Molecules
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-07-13 00:00:00 , DOI: 10.1021/acs.jpca.7b03924
Alexander A. Voityuk _{1,

2}

Affiliation

A new computational scheme to calculate electronic coupling for photoinduced electron transfer and excitation energy transfer is described. The transfer integral between predefined quasi-diabatic states is expressed through adiabatic excitation energies of the system and expansion coefficients derived by decomposition of the transition density matrix of the reference states. To demonstrate the feasibility of the developed approach, electronic couplings for charge separation and exciton transfer in a heterojunction composed of quaterthiophene and C₆₀ fullerene are computed at the DFT/ω-B97XD level.

中文翻译：

使用非相互作用分子的激发态计算光致电子转移和激发能转移的电子耦合

描述了一种计算光耦合电子转移和激发能转移的电子耦合的新计算方案。预定义的准绝热状态之间的传递积分通过系统的绝热激发能和通过分解参考状态的跃迁密度矩阵得出的膨胀系数表示。为了证明所开发方法的可行性，在DFT /ω-B97XD水平上计算了由四噻吩和C ₆₀富勒烯组成的异质结中电荷分离和激子转移的电子耦合。

更新日期：2017-07-14

点击分享查看原文

点击收藏

公开下载

阅读更多本刊新发论文