The Role of Long-Range Coulomb Interaction in the Neutral-to-Ionic Transition of Quasi-One-Dimensional Charge Transfer Compounds
The Role of Long-Range Coulomb Interaction in the Neutral-to-Ionic Transition of Quasi-One-Dimensional Charge Transfer Compounds
复制标题
长程库仑相互作用在准一维电荷转移化合物中性到离子转变中的作用
DOI：
10.1143/jpsj.65.671
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发表时间：
1996
影响因子：
1.7
通讯作者：
Y. Toyozawa
中科院分区：
文献类型：
--
作者：
T. Iizuka;Y. Toyozawa
本文用自洽理论研究了混合堆积有机电荷转移化合物中的中性（N）-离子（I）二聚化跃迁，该理论考虑了长程库仑相互作用，但忽略了链间耦合。非限制性Hartree-Fock近似给出了一组在I相分叉的具有光学带隙的最佳混合施主-受主带。二聚化归因于静电不稳定性，而不是通常所做的分子间电子转移能量的距离依赖性。在氧化还原电位和转移能参数平面上给出了二聚化和电荷转移不连续变化的一级N-I跃迁相图。四硫富瓦烯-四氯苯醌化合物的数值计算结果与实验数据一致。
The neutral (N)-to-ionic (I) transition with dimerization, found in organic charge transfer compounds with mixed stacking, has been studied using a self-consistent theory which takes exact account of long-range Coulomb interactions but neglects interchain coupling. The unrestricted Hartree-Fock approximation gives a set of optimally mixed donor-acceptor bands with optical gap which bifurcates in the I phase. The dimerization is ascribed to the electrostatic instability, rather than to the distance dependence of the intermolecular electronic transfer energy as is usually done. The phase diagram for the first-order N-I transition with dimerization and discontinuous change of charge transfer is presented on the parameter plane of the redox potential and the transfer energy. The results of numerical calculations are consistent with the experimental data for tetrathiafulvalene-chloranil compound.