Transition Dipole Moments of the Qy Band in Photosynthetic Pigments

被引：43

作者：

Belen Oviedo, M. ^{[1
]}

Sanchez, Cristian G. ^{[1
]}

机构：

[1] Univ Nacl Cordoba, Dept Matemat & Fis, Fac Ciencias Quim, INFIQC, RA-5000 Cordoba, Argentina

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 44期

关键词：

EXCITATION-ENERGY TRANSFER; TIGHT-BINDING METHOD; CHLOROPHYLL-A; QUANTUM COHERENCE; COMPLEX; ORIENTATION; DICHROISM; STRENGTHS; SYSTEM;

D O I：

10.1021/jp203826q

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we calculate the Q(y) 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.

引用

页码：12280 / 12285

页数：6

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