Transition Dipole Moments of the Qy Band in Photosynthetic Pigments
详细信息 查看全文
- 作者：M. Bel茅n Oviedo ; Cristi谩n G. S谩nchez
- 刊名：Journal of Physical Chemistry A
- 出版年：2011
- 出版时间：November 10, 2011
- 年：2011
- 卷：115
- 期：44
- 页码：12280-12285
- 全文大小：823K
- 年卷期：v.115,no.44(November 10, 2011)
- ISSN：1520-5215
文摘
From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Qy transition dipole moments vector direction and strength for a series of important photosynthetic pigments. We obtain good agreement with first-principles and experimental results and provide insights into the detailed nature of these excitations from the time evolving populations of molecular orbitals involved as well as correlations between pigment chemistry and dipole strength.