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Paper   IPM / Physic / 14654
School of Physics
  Title:   Optical absorption and electronic spectra of chlorophylls a and b
  Author(s): 
1.  L. Hedayatifar
2.  E. Irani
3.  M. Mazarei
4.  S. Rasti
5.  Y. T. Azar
6.  A. T. Rezakhani
7.  A. Mashaghi
8.  F. Shayeganfar
9.  M. Anvari
10.  T. Heydari
11.  A. Rahimi Tabar
12.  N. Nafari
13.  M.A. Vesaghi
14.  R. Asgari
15.  M.R. Rahimi Tabar
  Status:   Published
  Journal: RSC Adv.
  Vol.:  6
  Year:  2016
  Pages:   109778-109785
  Supported by:  IPM
  Abstract:
Photosynthesis includes capturing sunlight by an assembly of molecules, called chlorophylls, and directing the harvested energy in the form of electronic excitations to the reaction center. Here we report, using real-space density functional theory and time-dependent density functional theory together with GW calculations, the optical and electronic properties of the two main chlorophylls in green plants, namely, chlorophylls a and b. Furthermore, we estimate the dipole and primitive quadrupole electric moments of these molecules. We employ Casida's assignment ansatz to study the absorption spectra of the chlorophylls in the two main red and blue regions at various environments with different exchange�??correlation functionals. In addition, we obtain the band gap of chlorophylls a and b, which are all in remarkable agreement with experimental observations.

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