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

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 transition 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.