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A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory

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2013
Excitonic.pdf (1.423Mb)
Authors
Garcia-Fernandez, Pablo
Anđelković, Ljubica
Zlatar, Matija
Gruden-Pavlović, Maja
Dreuw, Andreas
Article (Published version)
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Abstract
The interplay of excitonic and vibronic coupling in coupled chromophores determines the efficiency of exciton localization vs delocalization, or in other words, coherent excitation energy transfer vs exciton hopping. For the investigation of exciton localization in large coupled dimers, a model Hamiltonian approach is derived, the ingredients of which can all be obtained from monomer ab initio calculations alone avoiding costly ab initio computation of the full dimer. The accuracy and applicability of this model are exemplified for the benzene dimer by rigorous comparison to ab initio results.
Keywords:
Vibronic coupling / pseudo Jahn-Teller effect / excitonic coupling / Time-Dependent Density Functional Theory
Source:
Journal of Chemical Physics, 2013, 139, 17, 174101-
Publisher:
  • Amer Inst Physics, Melville
Projects:
  • Rational design and synthesis of biologically active and coordination compounds and functional materials, relevant for (bio)nanotechnology (RS-172035)
  • COST Action "COnvergent Distributed Environment for Computational Spectroscopy (CODECS)'' - CM1002
  • Spanish Ministerio de Industria e Innovacion [FIS2012-37549-C05-04]

DOI: 10.1063/1.4827398

ISSN: 0021-9606

PubMed: 24206281

WoS: 000326922300004

Scopus: 2-s2.0-84903364053
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URI
http://cer.ihtm.bg.ac.rs/handle/123456789/1267
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