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Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis

Sun, Mengtao LU ; Kjellberg, Pär LU ; Ma, Fengcai and Pullerits, Tönu LU (2005) In Chemical Physics Letters 401(4-6). p.558-564
Abstract
Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the... (More)
Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix. (C) 2004 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
401
issue
4-6
pages
558 - 564
publisher
Elsevier
external identifiers
  • wos:000226269800043
  • scopus:11144349735
ISSN
0009-2614
DOI
10.1016/j.cplett.2004.11.074
language
English
LU publication?
yes
id
90516385-0ac0-493f-80d2-6ca1be52f7d0 (old id 151991)
date added to LUP
2007-07-04 08:27:48
date last changed
2017-01-01 06:57:47
@article{90516385-0ac0-493f-80d2-6ca1be52f7d0,
  abstract     = {Excited state properties of three (neutral, weak and strong) acceptor-substitute carotenoids (beta-carotene) are studied theoretically with the methods of two-dimensional (2D) and three-dimensional (3D) real-space analysis. The influences of different (neutral, weak and strong) function groups attached to the polyene chain to the excited state property of the carotenoids are discussed. By the 3D real-space analysis, the charge and energy transfer of the three acceptor-substitute carotenoids after vertical absorption are studied with the transition density and charge difference density. By the 2D real-space analysis, the electron-hole coherences and excitation delocalization of the three acceptor-substitute carotenoids are studied with the transition density matrix. (C) 2004 Elsevier B.V. All rights reserved.},
  author       = {Sun, Mengtao and Kjellberg, Pär and Ma, Fengcai and Pullerits, Tönu},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {558--564},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Excited state properties of acceptor-substitute carotenoids: 2D and 3D real-space analysis},
  url          = {http://dx.doi.org/10.1016/j.cplett.2004.11.074},
  volume       = {401},
  year         = {2005},
}