Transition Dipole,Charge Transfer,and Electron-hole Coherence in Two-photon Absorption: Visualizations with Two Dimensional Site and Three Dimensional Cube Representations
- Received Date: 2009-07-19
- 2D site and 3D cube representations,Charge transfer,Transition dipole,Two-photon absorption
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.
|Citation:||Yuan-zuo Li, Wen-qin Zhang, Xiao-hong Zhao, Feng-cai Ma, Mao-du Chen. Transition Dipole,Charge Transfer,and Electron-hole Coherence in Two-photon Absorption: Visualizations with Two Dimensional Site and Three Dimensional Cube Representations[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 529-534. doi: 10.1088/1674-0068/22/05/529-534|