Treatment of Herzberg-Teller and non-Condon effects in optical spectra with Hierarchical Equations of Motion

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11320%2F18%3A10389020" target="_blank" >RIV/00216208:11320/18:10389020 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.chemphys.2018.08.026" target="_blank" >https://doi.org/10.1016/j.chemphys.2018.08.026</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.chemphys.2018.08.026" target="_blank" >10.1016/j.chemphys.2018.08.026</a>

Result language
angličtina
Original language name
Treatment of Herzberg-Teller and non-Condon effects in optical spectra with Hierarchical Equations of Motion
Original language description
We derive a Hierarchical Equations of Motion (HEOM) description of nonadiabatic Herzberg-Teller type coupling effects and of non-Condon effects in a system of electronic transitions interacting with intra- and inter-molecular vibrational modes. We point out analogies between the auxiliary density operators (ADOs) of the hierarchy and the terms arising from explicit description of the vibrational modes in the Hamiltonian. In comparison with the standard formulation of HEOM, our equations contain additional connections between ADOs in the hierarchy scheme, which account for the dependence of the nonadiabatic coupling elements on the vibrational coordinates. We compare absorption spectra calculated with our HEOM methodology and with explicit treatment of vibrational DOF for a dimer system in the strong resonance coupling regime. Furthermore, we show that for sufficiently strong excitonic coupling, the corresponding effects in linear absorption spectra of vibronic dimers can be captured very well by the concept of effective Huang-Rhys factors.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project
<a href="/en/project/GA17-22160S" target="_blank" >GA17-22160S: Quantum theory of excitation energy transfer and advanced optical spectroscopy: from small dye molecules to light-harvesting complexes</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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