---
_id: '62927'
abstract:
- lang: eng
  text: <jats:p>To model intermolecular excitation transfer between organic chromophores
    in the framework of Förster theory, the interaction matrix element is needed for
    all relative orientations and separations of chromophores. Simulations of extended
    multi-chromophoric systems thus require a fast but reliable approximation scheme
    to calculate these dipole interactions. By means of a comparative study of the
    dipole approximation with quantum chemistry, we demonstrate that the usual line-dipole
    theory, while suitable for short molecules, breaks down for longer molecules with
    inter-molecular separations similar to or smaller than the length of the interacting
    chromophores; a limit that is typically found in conjugated polymer thin films.
    As a remedy, we propose an improved way of distributing the sub-dipole moments
    within a line which provides results in very good agreement with the quantum chemistry,
    and is still simple enough to be used in large scale simulations.</jats:p>
article_number: '224102'
author:
- first_name: Jean-Christophe
  full_name: Denis, Jean-Christophe
  last_name: Denis
- first_name: Stefan
  full_name: Schumacher, Stefan
  id: '27271'
  last_name: Schumacher
  orcid: 0000-0003-4042-4951
- first_name: Ian
  full_name: Galbraith, Ian
  last_name: Galbraith
citation:
  ama: Denis J-C, Schumacher S, Galbraith I. Quantitative description of interactions
    between linear organic chromophores. <i>The Journal of Chemical Physics</i>. 2012;137(22).
    doi:<a href="https://doi.org/10.1063/1.4768244">10.1063/1.4768244</a>
  apa: Denis, J.-C., Schumacher, S., &#38; Galbraith, I. (2012). Quantitative description
    of interactions between linear organic chromophores. <i>The Journal of Chemical
    Physics</i>, <i>137</i>(22), Article 224102. <a href="https://doi.org/10.1063/1.4768244">https://doi.org/10.1063/1.4768244</a>
  bibtex: '@article{Denis_Schumacher_Galbraith_2012, title={Quantitative description
    of interactions between linear organic chromophores}, volume={137}, DOI={<a href="https://doi.org/10.1063/1.4768244">10.1063/1.4768244</a>},
    number={22224102}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
    author={Denis, Jean-Christophe and Schumacher, Stefan and Galbraith, Ian}, year={2012}
    }'
  chicago: Denis, Jean-Christophe, Stefan Schumacher, and Ian Galbraith. “Quantitative
    Description of Interactions between Linear Organic Chromophores.” <i>The Journal
    of Chemical Physics</i> 137, no. 22 (2012). <a href="https://doi.org/10.1063/1.4768244">https://doi.org/10.1063/1.4768244</a>.
  ieee: 'J.-C. Denis, S. Schumacher, and I. Galbraith, “Quantitative description of
    interactions between linear organic chromophores,” <i>The Journal of Chemical
    Physics</i>, vol. 137, no. 22, Art. no. 224102, 2012, doi: <a href="https://doi.org/10.1063/1.4768244">10.1063/1.4768244</a>.'
  mla: Denis, Jean-Christophe, et al. “Quantitative Description of Interactions between
    Linear Organic Chromophores.” <i>The Journal of Chemical Physics</i>, vol. 137,
    no. 22, 224102, AIP Publishing, 2012, doi:<a href="https://doi.org/10.1063/1.4768244">10.1063/1.4768244</a>.
  short: J.-C. Denis, S. Schumacher, I. Galbraith, The Journal of Chemical Physics
    137 (2012).
date_created: 2025-12-05T14:58:30Z
date_updated: 2025-12-05T14:59:12Z
department:
- _id: '15'
- _id: '170'
- _id: '297'
- _id: '35'
- _id: '230'
doi: 10.1063/1.4768244
intvolume: '       137'
issue: '22'
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Quantitative description of interactions between linear organic chromophores
type: journal_article
user_id: '16199'
volume: 137
year: '2012'
...
---
_id: '42000'
article_number: '154908'
author:
- first_name: G.
  full_name: Goerigk, G.
  last_name: Goerigk
- first_name: Klaus
  full_name: Huber, Klaus
  id: '237'
  last_name: Huber
- first_name: R.
  full_name: Schweins, R.
  last_name: Schweins
citation:
  ama: 'Goerigk G, Huber K, Schweins R. Probing the extent of the Sr2+ ion condensation
    to anionic polyacrylate coils: A quantitative anomalous small-angle x-ray scattering
    study. <i>The Journal of Chemical Physics</i>. 2007;127(15). doi:<a href="https://doi.org/10.1063/1.2787008">10.1063/1.2787008</a>'
  apa: 'Goerigk, G., Huber, K., &#38; Schweins, R. (2007). Probing the extent of the
    Sr2+ ion condensation to anionic polyacrylate coils: A quantitative anomalous
    small-angle x-ray scattering study. <i>The Journal of Chemical Physics</i>, <i>127</i>(15),
    Article 154908. <a href="https://doi.org/10.1063/1.2787008">https://doi.org/10.1063/1.2787008</a>'
  bibtex: '@article{Goerigk_Huber_Schweins_2007, title={Probing the extent of the
    Sr2+ ion condensation to anionic polyacrylate coils: A quantitative anomalous
    small-angle x-ray scattering study}, volume={127}, DOI={<a href="https://doi.org/10.1063/1.2787008">10.1063/1.2787008</a>},
    number={15154908}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
    author={Goerigk, G. and Huber, Klaus and Schweins, R.}, year={2007} }'
  chicago: 'Goerigk, G., Klaus Huber, and R. Schweins. “Probing the Extent of the
    Sr2+ Ion Condensation to Anionic Polyacrylate Coils: A Quantitative Anomalous
    Small-Angle x-Ray Scattering Study.” <i>The Journal of Chemical Physics</i> 127,
    no. 15 (2007). <a href="https://doi.org/10.1063/1.2787008">https://doi.org/10.1063/1.2787008</a>.'
  ieee: 'G. Goerigk, K. Huber, and R. Schweins, “Probing the extent of the Sr2+ ion
    condensation to anionic polyacrylate coils: A quantitative anomalous small-angle
    x-ray scattering study,” <i>The Journal of Chemical Physics</i>, vol. 127, no.
    15, Art. no. 154908, 2007, doi: <a href="https://doi.org/10.1063/1.2787008">10.1063/1.2787008</a>.'
  mla: 'Goerigk, G., et al. “Probing the Extent of the Sr2+ Ion Condensation to Anionic
    Polyacrylate Coils: A Quantitative Anomalous Small-Angle x-Ray Scattering Study.”
    <i>The Journal of Chemical Physics</i>, vol. 127, no. 15, 154908, AIP Publishing,
    2007, doi:<a href="https://doi.org/10.1063/1.2787008">10.1063/1.2787008</a>.'
  short: G. Goerigk, K. Huber, R. Schweins, The Journal of Chemical Physics 127 (2007).
date_created: 2023-02-10T14:44:49Z
date_updated: 2023-02-10T14:45:13Z
department:
- _id: '314'
doi: 10.1063/1.2787008
intvolume: '       127'
issue: '15'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: 'Probing the extent of the Sr2+ ion condensation to anionic polyacrylate coils:
  A quantitative anomalous small-angle x-ray scattering study'
type: journal_article
user_id: '237'
volume: 127
year: '2007'
...
---
_id: '42015'
article_number: '014903'
author:
- first_name: Thomas
  full_name: Kramer, Thomas
  last_name: Kramer
- first_name: Ralf
  full_name: Schweins, Ralf
  last_name: Schweins
- first_name: Klaus
  full_name: Huber, Klaus
  id: '237'
  last_name: Huber
citation:
  ama: Kramer T, Schweins R, Huber K. Small-angle neutron scattering of dilute polystyrene
    chains at the protein limit of a colloid-polymer mixture. <i>The Journal of Chemical
    Physics</i>. 2005;123(1). doi:<a href="https://doi.org/10.1063/1.1946751">10.1063/1.1946751</a>
  apa: Kramer, T., Schweins, R., &#38; Huber, K. (2005). Small-angle neutron scattering
    of dilute polystyrene chains at the protein limit of a colloid-polymer mixture.
    <i>The Journal of Chemical Physics</i>, <i>123</i>(1), Article 014903. <a href="https://doi.org/10.1063/1.1946751">https://doi.org/10.1063/1.1946751</a>
  bibtex: '@article{Kramer_Schweins_Huber_2005, title={Small-angle neutron scattering
    of dilute polystyrene chains at the protein limit of a colloid-polymer mixture},
    volume={123}, DOI={<a href="https://doi.org/10.1063/1.1946751">10.1063/1.1946751</a>},
    number={1014903}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
    author={Kramer, Thomas and Schweins, Ralf and Huber, Klaus}, year={2005} }'
  chicago: Kramer, Thomas, Ralf Schweins, and Klaus Huber. “Small-Angle Neutron Scattering
    of Dilute Polystyrene Chains at the Protein Limit of a Colloid-Polymer Mixture.”
    <i>The Journal of Chemical Physics</i> 123, no. 1 (2005). <a href="https://doi.org/10.1063/1.1946751">https://doi.org/10.1063/1.1946751</a>.
  ieee: 'T. Kramer, R. Schweins, and K. Huber, “Small-angle neutron scattering of
    dilute polystyrene chains at the protein limit of a colloid-polymer mixture,”
    <i>The Journal of Chemical Physics</i>, vol. 123, no. 1, Art. no. 014903, 2005,
    doi: <a href="https://doi.org/10.1063/1.1946751">10.1063/1.1946751</a>.'
  mla: Kramer, Thomas, et al. “Small-Angle Neutron Scattering of Dilute Polystyrene
    Chains at the Protein Limit of a Colloid-Polymer Mixture.” <i>The Journal of Chemical
    Physics</i>, vol. 123, no. 1, 014903, AIP Publishing, 2005, doi:<a href="https://doi.org/10.1063/1.1946751">10.1063/1.1946751</a>.
  short: T. Kramer, R. Schweins, K. Huber, The Journal of Chemical Physics 123 (2005).
date_created: 2023-02-10T15:21:32Z
date_updated: 2023-02-10T15:22:07Z
department:
- _id: '314'
doi: 10.1063/1.1946751
intvolume: '       123'
issue: '1'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Small-angle neutron scattering of dilute polystyrene chains at the protein
  limit of a colloid-polymer mixture
type: journal_article
user_id: '237'
volume: 123
year: '2005'
...
---
_id: '35362'
article_type: original
author:
- first_name: Michail
  full_name: Lukaschek, Michail
  last_name: Lukaschek
- first_name: Gerd
  full_name: Kothe, Gerd
  last_name: Kothe
- first_name: Claudia
  full_name: Schmidt, Claudia
  id: '466'
  last_name: Schmidt
  orcid: 0000-0003-3179-9997
- first_name: Alexandre E.
  full_name: Gomes, Alexandre E.
  last_name: Gomes
- first_name: Antonino
  full_name: Polimeno, Antonino
  last_name: Polimeno
citation:
  ama: Lukaschek M, Kothe G, Schmidt C, Gomes AE, Polimeno A. Evaluation of the viscoelastic
    properties of a nematic dimer by cone-and-plate rheo-nuclear magnetic resonance
    spectroscopy and comparison with Leslie–Ericksen theory. <i>The Journal of Chemical
    Physics</i>. 2002;117(9):4550-4556. doi:<a href="https://doi.org/10.1063/1.1497161">10.1063/1.1497161</a>
  apa: Lukaschek, M., Kothe, G., Schmidt, C., Gomes, A. E., &#38; Polimeno, A. (2002).
    Evaluation of the viscoelastic properties of a nematic dimer by cone-and-plate
    rheo-nuclear magnetic resonance spectroscopy and comparison with Leslie–Ericksen
    theory. <i>The Journal of Chemical Physics</i>, <i>117</i>(9), 4550–4556. <a href="https://doi.org/10.1063/1.1497161">https://doi.org/10.1063/1.1497161</a>
  bibtex: '@article{Lukaschek_Kothe_Schmidt_Gomes_Polimeno_2002, title={Evaluation
    of the viscoelastic properties of a nematic dimer by cone-and-plate rheo-nuclear
    magnetic resonance spectroscopy and comparison with Leslie–Ericksen theory}, volume={117},
    DOI={<a href="https://doi.org/10.1063/1.1497161">10.1063/1.1497161</a>}, number={9},
    journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lukaschek,
    Michail and Kothe, Gerd and Schmidt, Claudia and Gomes, Alexandre E. and Polimeno,
    Antonino}, year={2002}, pages={4550–4556} }'
  chicago: 'Lukaschek, Michail, Gerd Kothe, Claudia Schmidt, Alexandre E. Gomes, and
    Antonino Polimeno. “Evaluation of the Viscoelastic Properties of a Nematic Dimer
    by Cone-and-Plate Rheo-Nuclear Magnetic Resonance Spectroscopy and Comparison
    with Leslie–Ericksen Theory.” <i>The Journal of Chemical Physics</i> 117, no.
    9 (2002): 4550–56. <a href="https://doi.org/10.1063/1.1497161">https://doi.org/10.1063/1.1497161</a>.'
  ieee: 'M. Lukaschek, G. Kothe, C. Schmidt, A. E. Gomes, and A. Polimeno, “Evaluation
    of the viscoelastic properties of a nematic dimer by cone-and-plate rheo-nuclear
    magnetic resonance spectroscopy and comparison with Leslie–Ericksen theory,” <i>The
    Journal of Chemical Physics</i>, vol. 117, no. 9, pp. 4550–4556, 2002, doi: <a
    href="https://doi.org/10.1063/1.1497161">10.1063/1.1497161</a>.'
  mla: Lukaschek, Michail, et al. “Evaluation of the Viscoelastic Properties of a
    Nematic Dimer by Cone-and-Plate Rheo-Nuclear Magnetic Resonance Spectroscopy and
    Comparison with Leslie–Ericksen Theory.” <i>The Journal of Chemical Physics</i>,
    vol. 117, no. 9, AIP Publishing, 2002, pp. 4550–56, doi:<a href="https://doi.org/10.1063/1.1497161">10.1063/1.1497161</a>.
  short: M. Lukaschek, G. Kothe, C. Schmidt, A.E. Gomes, A. Polimeno, The Journal
    of Chemical Physics 117 (2002) 4550–4556.
date_created: 2023-01-06T13:15:56Z
date_updated: 2023-01-07T11:21:13Z
department:
- _id: '2'
- _id: '315'
doi: 10.1063/1.1497161
extern: '1'
intvolume: '       117'
issue: '9'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
page: 4550-4556
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
status: public
title: Evaluation of the viscoelastic properties of a nematic dimer by cone-and-plate
  rheo-nuclear magnetic resonance spectroscopy and comparison with Leslie–Ericksen
  theory
type: journal_article
user_id: '466'
volume: 117
year: '2002'
...
---
_id: '39783'
author:
- first_name: Thomas
  full_name: Huser, Thomas
  last_name: Huser
- first_name: Thilo
  full_name: Lacoste, Thilo
  last_name: Lacoste
- first_name: Harry
  full_name: Heinzelmann, Harry
  last_name: Heinzelmann
- first_name: Heinz-Siegfried
  full_name: Kitzerow, Heinz-Siegfried
  id: '254'
  last_name: Kitzerow
citation:
  ama: Huser T, Lacoste T, Heinzelmann H, Kitzerow H-S. Scanning near-field optical
    microscopy of cholesteric liquid crystals. <i>The Journal of Chemical Physics</i>.
    2002;108(18):7876-7880. doi:<a href="https://doi.org/10.1063/1.476224">10.1063/1.476224</a>
  apa: Huser, T., Lacoste, T., Heinzelmann, H., &#38; Kitzerow, H.-S. (2002). Scanning
    near-field optical microscopy of cholesteric liquid crystals. <i>The Journal of
    Chemical Physics</i>, <i>108</i>(18), 7876–7880. <a href="https://doi.org/10.1063/1.476224">https://doi.org/10.1063/1.476224</a>
  bibtex: '@article{Huser_Lacoste_Heinzelmann_Kitzerow_2002, title={Scanning near-field
    optical microscopy of cholesteric liquid crystals}, volume={108}, DOI={<a href="https://doi.org/10.1063/1.476224">10.1063/1.476224</a>},
    number={18}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing},
    author={Huser, Thomas and Lacoste, Thilo and Heinzelmann, Harry and Kitzerow,
    Heinz-Siegfried}, year={2002}, pages={7876–7880} }'
  chicago: 'Huser, Thomas, Thilo Lacoste, Harry Heinzelmann, and Heinz-Siegfried Kitzerow.
    “Scanning Near-Field Optical Microscopy of Cholesteric Liquid Crystals.” <i>The
    Journal of Chemical Physics</i> 108, no. 18 (2002): 7876–80. <a href="https://doi.org/10.1063/1.476224">https://doi.org/10.1063/1.476224</a>.'
  ieee: 'T. Huser, T. Lacoste, H. Heinzelmann, and H.-S. Kitzerow, “Scanning near-field
    optical microscopy of cholesteric liquid crystals,” <i>The Journal of Chemical
    Physics</i>, vol. 108, no. 18, pp. 7876–7880, 2002, doi: <a href="https://doi.org/10.1063/1.476224">10.1063/1.476224</a>.'
  mla: Huser, Thomas, et al. “Scanning Near-Field Optical Microscopy of Cholesteric
    Liquid Crystals.” <i>The Journal of Chemical Physics</i>, vol. 108, no. 18, AIP
    Publishing, 2002, pp. 7876–80, doi:<a href="https://doi.org/10.1063/1.476224">10.1063/1.476224</a>.
  short: T. Huser, T. Lacoste, H. Heinzelmann, H.-S. Kitzerow, The Journal of Chemical
    Physics 108 (2002) 7876–7880.
date_created: 2023-01-24T19:26:42Z
date_updated: 2023-01-24T19:26:57Z
department:
- _id: '313'
doi: 10.1063/1.476224
intvolume: '       108'
issue: '18'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
page: 7876-7880
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
status: public
title: Scanning near-field optical microscopy of cholesteric liquid crystals
type: journal_article
user_id: '254'
volume: 108
year: '2002'
...
---
_id: '35367'
article_type: original
author:
- first_name: J.
  full_name: Winterhalter, J.
  last_name: Winterhalter
- first_name: D.
  full_name: Maier, D.
  last_name: Maier
- first_name: D. A.
  full_name: Grabowski, D. A.
  last_name: Grabowski
- first_name: J.
  full_name: Honerkamp, J.
  last_name: Honerkamp
- first_name: S.
  full_name: Müller, S.
  last_name: Müller
- first_name: Claudia
  full_name: Schmidt, Claudia
  id: '466'
  last_name: Schmidt
  orcid: 0000-0003-3179-9997
citation:
  ama: Winterhalter J, Maier D, Grabowski DA, Honerkamp J, Müller S, Schmidt C. Determination
    of orientational distributions from 2H NMR data by a regularization method. <i>The
    Journal of Chemical Physics</i>. 1999;110(8):4035-4046. doi:<a href="https://doi.org/10.1063/1.478285">10.1063/1.478285</a>
  apa: Winterhalter, J., Maier, D., Grabowski, D. A., Honerkamp, J., Müller, S., &#38;
    Schmidt, C. (1999). Determination of orientational distributions from 2H NMR data
    by a regularization method. <i>The Journal of Chemical Physics</i>, <i>110</i>(8),
    4035–4046. <a href="https://doi.org/10.1063/1.478285">https://doi.org/10.1063/1.478285</a>
  bibtex: '@article{Winterhalter_Maier_Grabowski_Honerkamp_Müller_Schmidt_1999, title={Determination
    of orientational distributions from 2H NMR data by a regularization method}, volume={110},
    DOI={<a href="https://doi.org/10.1063/1.478285">10.1063/1.478285</a>}, number={8},
    journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Winterhalter,
    J. and Maier, D. and Grabowski, D. A. and Honerkamp, J. and Müller, S. and Schmidt,
    Claudia}, year={1999}, pages={4035–4046} }'
  chicago: 'Winterhalter, J., D. Maier, D. A. Grabowski, J. Honerkamp, S. Müller,
    and Claudia Schmidt. “Determination of Orientational Distributions from 2H NMR
    Data by a Regularization Method.” <i>The Journal of Chemical Physics</i> 110,
    no. 8 (1999): 4035–46. <a href="https://doi.org/10.1063/1.478285">https://doi.org/10.1063/1.478285</a>.'
  ieee: 'J. Winterhalter, D. Maier, D. A. Grabowski, J. Honerkamp, S. Müller, and
    C. Schmidt, “Determination of orientational distributions from 2H NMR data by
    a regularization method,” <i>The Journal of Chemical Physics</i>, vol. 110, no.
    8, pp. 4035–4046, 1999, doi: <a href="https://doi.org/10.1063/1.478285">10.1063/1.478285</a>.'
  mla: Winterhalter, J., et al. “Determination of Orientational Distributions from
    2H NMR Data by a Regularization Method.” <i>The Journal of Chemical Physics</i>,
    vol. 110, no. 8, AIP Publishing, 1999, pp. 4035–46, doi:<a href="https://doi.org/10.1063/1.478285">10.1063/1.478285</a>.
  short: J. Winterhalter, D. Maier, D.A. Grabowski, J. Honerkamp, S. Müller, C. Schmidt,
    The Journal of Chemical Physics 110 (1999) 4035–4046.
date_created: 2023-01-06T13:18:12Z
date_updated: 2023-01-07T11:15:48Z
department:
- _id: '2'
- _id: '315'
doi: 10.1063/1.478285
extern: '1'
intvolume: '       110'
issue: '8'
keyword:
- Physical and Theoretical Chemistry
- General Physics and Astronomy
language:
- iso: eng
page: 4035-4046
publication: The Journal of Chemical Physics
publication_identifier:
  issn:
  - 0021-9606
  - 1089-7690
publication_status: published
publisher: AIP Publishing
quality_controlled: '1'
status: public
title: Determination of orientational distributions from 2H NMR data by a regularization
  method
type: journal_article
user_id: '466'
volume: 110
year: '1999'
...