Evaluating First-Order Molecular Properties of Delocalized Ionic or Excited States in Molecular Aggregates by Renormalized Excitonic Method  

利用重正化激子方法计算离域离子态或激发态的一阶分子性质

作　　者：Yun-hao Liu Ke Wang Hai-bo Ma 刘云昊;王可;马海波(南京大学化学化工学院,江苏省机动车尾气污染控制重点实验室,南京210023)

机构地区：[1]School of Chemistry and Chemical Engineering,Jiangsu Key Laboratory of Vehicle Emissions Control,Nanjing University,Nanjing 210023,China

出　　处：《Chinese Journal of Chemical Physics》2021年第6期670-682,I0001,共14页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.22073045);the Fundamental Research Funds for the Central Universities。

摘　　要：In the past few years,the renormalized excitonic model(REM)approach was developed as an efficient low-scaling ab initio excited state method,which assumes the low-lying excited states of the whole system are a linear combination of various single monomer excitations and utilizes the effective Hamiltonian theory to derive their couplings.In this work,we further extend the REM calculations for the evaluations of first-order molecular properties(e.g.charge population and transition dipole moment)of delocalized ionic or excited states in molecular aggregates,through generalizing the effective Hamiltonian theory to effective operator representation.Results from the test calculations for four different kinds of one dimensional(1D)molecular aggregates(ammonia,formaldehyde,ethylene and pyrrole)indicate that our new scheme can efficiently describe not only the energies but also wavefunction properties of the low-lying delocalized electronic states in large systems.

关 键 词：Renormalization group Frenkel exciton WAVEFUNCTION Excited state Mulliken charge Transition dipole moment 

分 类 号：O641.1[理学—物理化学]