Bacteriochlorophyll in Electric Field.
(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:
https://lup.lub.lu.se/record/128181
- author
- Kjellberg, Pär LU ; He, Zhi LU and Pullerits, Tönu LU
- organization
- publishing date
- 2003
- 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 (ACS)
- external identifiers
-
- wos:000187009700029
- scopus:0347516322
- ISSN
- 1520-5207
- DOI
- 10.1021/jp035642y
- language
- English
- LU publication?
- yes
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- faf9f2b8-6e11-4bb7-98b9-225d8c951f53 (old id 128181)
- date added to LUP
- 2016-04-01 17:14:52
- date last changed
- 2022-04-15 18:15:44
@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 (ACS)}},
series = {{The Journal of Physical Chemistry Part B}},
title = {{Bacteriochlorophyll in Electric Field.}},
url = {{http://dx.doi.org/10.1021/jp035642y}},
doi = {{10.1021/jp035642y}},
volume = {{107}},
year = {{2003}},
}