Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations
复制标题
DOI：
10.1021/ct300307c
复制
发表时间：
2012-08-01
影响因子：
5.5
通讯作者：
Lischka, Hans
中科院分区：
文献类型：
--
作者：
Plasser, Felix;Lischka, Hans
提出了一种详细分析相互作用发色团系统中激发态的程序。通过考虑单电子跃迁密度矩阵，可以恢复手动分析波函数可能会丢失的大量信息。不仅给出了位置和空间范围，而且还很容易获得对激子内在结构的洞察。例如，即使在完全对称的系统中，该方法也可以区分激子和电荷共振相互作用。我们考虑了四个例子来强调该方法的实用性：甲醛二聚体中 n pi* 态之间的相互作用、萘二聚体中的准分子形成、腺嘌呤二聚体中的堆积相互作用以及共轭亚苯基亚乙烯基低聚物中的激子能带结构。
A procedure for a detailed analysis of excited states in systems of interacting chromophores is proposed By considering the one electron transition density matrix, a wealth of information is recovered that may be missed by manually analyzing the wave function. Not only are the position and spatial extent given, but insight into the intrinsic structure of the exciton is readily obtained as well For example, the method can differentiate between excitonic and charge resonance interactions even in completely symmetric systems. Four examples are considered to highlight the utility of the approach: interactions between the n pi* states in a formaldehyde dimer, excimer formation in the naphthalene dimer, stacking interaction in an adenine dimer, and the excitonic band structure in a conjugated phenylenevinylene oligomer.