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Intramolecular charge transfer and locally excited states of the fullerene-linked quarter-thiophenes dyad

Sun, Mengtao LU ; Chen, Yuehui; Song, Peng and Ma, Fengcai (2005) In Chemical Physics Letters 413(1-3). p.110-117
Abstract
The ground and the excited state properties of the fullerene-linked quarter-thiophenes dyad were studied theoretically with the quantum chemistry method. To reveal the excited state properties of them in the vertical absorption process, the energies and densities of the HOMO and LUMO, the intramolecular charge transfer (ICT), locally excited (LE) are studied with transition density matrix, charge difference density and the off-resonant and resonant non-linear polarizabilities. The conclusion is drawn that there are also some intramolecular charge transfer (ICT) excited states, which result from large data of off-resonant and the resonant nonlinear polarizabilities in the vertical absorption process. (c) 2005 Elsevier B.V. All rights... (More)
The ground and the excited state properties of the fullerene-linked quarter-thiophenes dyad were studied theoretically with the quantum chemistry method. To reveal the excited state properties of them in the vertical absorption process, the energies and densities of the HOMO and LUMO, the intramolecular charge transfer (ICT), locally excited (LE) are studied with transition density matrix, charge difference density and the off-resonant and resonant non-linear polarizabilities. The conclusion is drawn that there are also some intramolecular charge transfer (ICT) excited states, which result from large data of off-resonant and the resonant nonlinear polarizabilities in the vertical absorption process. (c) 2005 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
413
issue
1-3
pages
110 - 117
publisher
Elsevier
external identifiers
  • wos:000231929400021
  • scopus:24344432034
ISSN
0009-2614
DOI
10.1016/j.cplett.2005.07.070
language
English
LU publication?
yes
id
bb898d0d-12df-45a0-838c-ecf45047597d (old id 151840)
date added to LUP
2007-07-04 08:32:30
date last changed
2017-01-01 07:02:52
@article{bb898d0d-12df-45a0-838c-ecf45047597d,
  abstract     = {The ground and the excited state properties of the fullerene-linked quarter-thiophenes dyad were studied theoretically with the quantum chemistry method. To reveal the excited state properties of them in the vertical absorption process, the energies and densities of the HOMO and LUMO, the intramolecular charge transfer (ICT), locally excited (LE) are studied with transition density matrix, charge difference density and the off-resonant and resonant non-linear polarizabilities. The conclusion is drawn that there are also some intramolecular charge transfer (ICT) excited states, which result from large data of off-resonant and the resonant nonlinear polarizabilities in the vertical absorption process. (c) 2005 Elsevier B.V. All rights reserved.},
  author       = {Sun, Mengtao and Chen, Yuehui and Song, Peng and Ma, Fengcai},
  issn         = {0009-2614},
  language     = {eng},
  number       = {1-3},
  pages        = {110--117},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Intramolecular charge transfer and locally excited states of the fullerene-linked quarter-thiophenes dyad},
  url          = {http://dx.doi.org/10.1016/j.cplett.2005.07.070},
  volume       = {413},
  year         = {2005},
}