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Transition Dipole,Charge Transfer,and Electron-hole Coherence in Two-photon Absorption: Visualizations with Two Dimensional Site and Three Dimensional Cube Representations
Yuan-zuo Li,Wen-qin Zhang,Xiao-hong Zhao,Feng-cai Ma,Mao-du Chen*
Author NameAffiliationE-mail
Yuan-zuo Li School of Physics and Optoelectronic Technology,and College of Advanced Science and Technology,Dalian University of Technology, Dalian 116024, China  
Wen-qin Zhang School of Physics and Optoelectronic Technology,and College of Advanced Science and Technology,Dalian University of Technology, Dalian 116024, China  
Xiao-hong Zhao School of Physics and Optoelectronic Technology,and College of Advanced Science and Technology,Dalian University of Technology, Dalian 116024, China  
Feng-cai Ma Department of Physics, Liaoning University, Shenyang 110036, China  
Mao-du Chen* School of Physics and Optoelectronic Technology,and College of Advanced Science and Technology,Dalian University of Technology, Dalian 116024, China mdchen@dlut.edu.cn 
Abstract:
The developed visualization methods of two dimensional (2D) site and three dimensional (3D) cube representations have been performed to show the orientation of transition dipole,charge transfer,and electron-hole coherence in two-photon absorption (TPA).The 3D cube representations of transition density can reveal visually the orientation and strength of tran-sition dipole moment,and charge different density show the orientation of charge transfer in TPA.The 2D site representation can reveal visually the electron-hole coherence in TPA.The combination of 2D site and 3D cube representations provide clearly inspect into the charge transfer process and the contribution of excited molecular segments for TPA.
Key words:  2D site and 3D cube representations,Charge transfer,Transition dipole,Two-photon absorption
FundProject:
Transition Dipole,Charge Transfer,and Electron-hole Coherence in Two-photon Absorption: Visualizations with Two Dimensional Site and Three Dimensional Cube Representations
李源作,张文芹,赵晓宏,马凤才,陈茂笃*
摘要:
采用二维和三维实空间分析方法可视化了双光子吸收特征,包括跃迁距、电荷转移和电子空穴相干性. 跃迁密度的三维实空间分析揭示了跃迁距的强度和方向,电荷差异密度显示双光子吸收过程中的电荷转移方向. 跃迁密度矩阵的二维实空间分析可视化了电子和空穴的相干性. 二维和三维实空间分析有助于清晰地理解双光子吸收的电荷转移过程和激发的分子单元对双光子吸收的贡献.
关键词:  二维和三维实空间分析,电荷转移,跃迁距,双光子吸收
DOI:10.1088/1674-0068/22/05/529-534
分类号: