Computer Simulation of Steady State Emission and Absorption Spectra for Molecular Ring

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18440%2F11%3A10072360" target="_blank" >RIV/62690094:18440/11:10072360 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/62690094:18470/11:10072360 RIV/00216275:25410/12:39892202 RIV/00216275:25410/11:39892202

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Computer Simulation of Steady State Emission and Absorption Spectra for Molecular Ring

Popis výsledku v původním jazyce

Software package Mathematica is used for computer simulation of absorption spectra and steady state fluorescence spectra of ring molecular system, which can model cyclic antenna unit LH2 of the bacterial photosystem from purple bacterium Rhodopseudomonasacidophila. Three different models of uncorrelated static disorder are included in our simulations: Gaussian disorder in local excitation energies, Gaussian disorder in nearest neighbour transfer integrals and Gaussian disorder in radial positions of molecules in the ring. Dynamic disorder, interaction with a bath, is also included in Markovian approximation. The cumulant-expansion method of Mukamel et al. is used for the calculation of spectral responses of the system with exciton-phonon coupling. Calculated fluorescence spectra are compared with measured one. Values of the interpigment interaction energy and unperturbed transition energy from the ground state for above mentioned static disorder types are given.

Název v anglickém jazyce

Computer Simulation of Steady State Emission and Absorption Spectra for Molecular Ring

Popis výsledku anglicky

Software package Mathematica is used for computer simulation of absorption spectra and steady state fluorescence spectra of ring molecular system, which can model cyclic antenna unit LH2 of the bacterial photosystem from purple bacterium Rhodopseudomonasacidophila. Three different models of uncorrelated static disorder are included in our simulations: Gaussian disorder in local excitation energies, Gaussian disorder in nearest neighbour transfer integrals and Gaussian disorder in radial positions of molecules in the ring. Dynamic disorder, interaction with a bath, is also included in Markovian approximation. The cumulant-expansion method of Mukamel et al. is used for the calculation of spectral responses of the system with exciton-phonon coupling. Calculated fluorescence spectra are compared with measured one. Values of the interpigment interaction energy and unperturbed transition energy from the ground state for above mentioned static disorder types are given.

Druh

D - Stať ve sborníku

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

ADVCOMP 2011 : the fifth international conference on Advanced engineering computing and applications in sciences

ISBN

978-1-61208-172-4

ISSN

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e-ISSN

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Počet stran výsledku

6

Strana od-do

1-6

Název nakladatele

Xpert publishing services

Místo vydání

Lisboa

Místo konání akce

Lisabon

Datum konání akce

20. 11. 2011

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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