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Bacteriochlorophyll in Electric Field.

Kjellberg, Pär LU ; He, Zhi LU and Pullerits, Tönu LU (2003) In The Journal of Physical Chemistry Part B 107(49). p.13737-13742
Abstract
The spectroscopic properties of a molecule is strongly dependent on interactions with the surrounding environment. We have used time dependent density functional theory (TDDFT) and a multilevel perturbation model to study the transition energies, polarizability, and dipole moments of a bacteriochlorophyll in an electric field. The perturbation Hamiltonian was constructed as to give an electric field dependence of the transition energies in agreement with the result from TDDFT. It was found that, to reach agreement, it was not enough to use the Q and Soret bands of the bacteriochlorophyll; additional energy levels had to be introduced. The change in dipole moment and polarizability for the two lowest excited states Qx and Qy were... (More)
The spectroscopic properties of a molecule is strongly dependent on interactions with the surrounding environment. We have used time dependent density functional theory (TDDFT) and a multilevel perturbation model to study the transition energies, polarizability, and dipole moments of a bacteriochlorophyll in an electric field. The perturbation Hamiltonian was constructed as to give an electric field dependence of the transition energies in agreement with the result from TDDFT. It was found that, to reach agreement, it was not enough to use the Q and Soret bands of the bacteriochlorophyll; additional energy levels had to be introduced. The change in dipole moment and polarizability for the two lowest excited states Qx and Qy were calculated. Our calculations predict a negative change in polarizability for the ground state to Qy transition. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part B
volume
107
issue
49
pages
13737 - 13742
publisher
The American Chemical Society
external identifiers
  • wos:000187009700029
  • scopus:0347516322
ISSN
1520-5207
DOI
10.1021/jp035642y
language
English
LU publication?
yes
id
faf9f2b8-6e11-4bb7-98b9-225d8c951f53 (old id 128181)
date added to LUP
2007-07-03 13:54:46
date last changed
2017-03-12 04:16:19
@article{faf9f2b8-6e11-4bb7-98b9-225d8c951f53,
  abstract     = {The spectroscopic properties of a molecule is strongly dependent on interactions with the surrounding environment. We have used time dependent density functional theory (TDDFT) and a multilevel perturbation model to study the transition energies, polarizability, and dipole moments of a bacteriochlorophyll in an electric field. The perturbation Hamiltonian was constructed as to give an electric field dependence of the transition energies in agreement with the result from TDDFT. It was found that, to reach agreement, it was not enough to use the Q and Soret bands of the bacteriochlorophyll; additional energy levels had to be introduced. The change in dipole moment and polarizability for the two lowest excited states Qx and Qy were calculated. Our calculations predict a negative change in polarizability for the ground state to Qy transition.},
  author       = {Kjellberg, Pär and He, Zhi and Pullerits, Tönu},
  issn         = {1520-5207},
  language     = {eng},
  number       = {49},
  pages        = {13737--13742},
  publisher    = {The American Chemical Society},
  series       = {The Journal of Physical Chemistry Part B},
  title        = {Bacteriochlorophyll in Electric Field.},
  url          = {http://dx.doi.org/10.1021/jp035642y},
  volume       = {107},
  year         = {2003},
}