Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption

Mengtao Sun; Jianing Chen; Hongxing Xu

doi:10.1063/1.2829407

Visualizations of transition dipoles, charge transfer, and electron-hole coherence on electronic state transitions between excited states for two-photon absorption

J Chem Phys. 2008 Feb 14;128(6):064106. doi: 10.1063/1.2829407.

Authors

Mengtao Sun¹, Jianing Chen, Hongxing Xu

Affiliation

¹ Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, P.O. Box 603-146, Beijing 100080, People's Republic of China. mtsun@aphy.iphy.ac.cn

PMID: 18282027
DOI: 10.1063/1.2829407

Abstract

The one-photon absorption (OPA) properties of donor-pi-bridge-acceptor-pi-bridge-donor (D-pi-A-pi-D)-type 2,1,3-benzothiadiazoles (BTD) were studied with two dimensional (2D) site and three dimensional (3D) cube representations. The 2D site representation reveals the electron-hole coherence on electronic state transitions from the ground state. The 3D representation shows the orientation of transition dipole moment with transition density, and the charge redistribution on the excited states with charge difference density. In this paper, we further developed the 2D site and 3D cube representations to investigate the two-photon absorption (TPA) properties of D-pi-A-pi-D-type BTD on electronic transitions between excited states. With the new developed 2D site and 3D cube representations, the orientation of transition dipole moment, the charge redistribution, and the electron-hole coherence for TPA of D-pi-A-pi-D-type BTD on electronic state transitions between excited states were visualized, which promote deeper understanding to the optical and electronic properties for OPA and TPA.