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
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

Transition Dipole,Charge Transfer,and Electron-hole Coherence in Two-photon Absorption: Visualizations with Two Dimensional Site and Three Dimensional Cube Representations

doi: 10.1088/1674-0068/22/05/529-534
Funds:  This work was supported by the National Natural Science Foundation of China(No.10874234, No.20703064,and No.10604012). Authors thank Prof. Chuan-kui Wang for his valuable suggestions.
  • Received Date: 2009-07-19
  • 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.
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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

doi: 10.1088/1674-0068/22/05/529-534
Funds:  This work was supported by the National Natural Science Foundation of China(No.10874234, No.20703064,and No.10604012). Authors thank Prof. Chuan-kui Wang for his valuable suggestions.

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.

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
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

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