標題: Transition dipole moments of charge transfer excitations in one-component molecular crystals
作者: Mazur, Grzegorz
Petelenz, Piotr
Slawik, Michal
應用化學系
Department of Applied Chemistry
關鍵字: Charge-transfer excitons;CT transition dipoles;Oligothiophenes;Absorption spectra;Electroabsorption spectra
公開日期: 13-三月-2012
摘要: Owing to the peculiar structure of oligothiophene crystals, their low-energy b-polarized spectra are dominated by the contributions from charge transfer states almost free from Frenkel state admixtures, offering a unique opportunity for in-depth studies of the former. Here, a simple model, rooted in the Mulliken theory of charge transfer transitions, is proposed to estimate the relevant transition dipole moments. For sexithiophene, the resultant estimate agrees with the value used in the recent detailed theoretical reproduction of the absorption and electroabsorption spectra, and is found to be consistent with other input parameters. The approach presented here is readily applicable for other one-component molecular crystals, providing a simple method to estimate the intrinsic transition dipoles of charge transfer configurations. (C) 2012 Elsevier B.V. All rights reserved.
URI: http://dx.doi.org/10.1016/j.chemphys.2012.01.012
http://hdl.handle.net/11536/15555
ISSN: 0301-0104
DOI: 10.1016/j.chemphys.2012.01.012
期刊: CHEMICAL PHYSICS
Volume: 397
Issue: 1
起始頁: 92
結束頁: 97
顯示於類別:期刊論文


文件中的檔案:

  1. 000301125700013.pdf