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An Ab Initio Description of the Excitonic Properties of LH2 and Their Temperature Dependence
journal contribution
posted on 2016-10-19, 00:00 authored by Lorenzo Cupellini, Sandro Jurinovich, Marco Campetella, Stefano Caprasecca, Ciro A. Guido, Sharon
M. Kelly, Alastair T. Gardiner, Richard Cogdell, Benedetta MennucciThe
spectroscopic properties of light-harvesting (LH) antennae
in photosyntehtic organisms represent a fingerprint that is unique
for each specific pigment–protein complex. Because of that,
spectroscopic observations are generally combined with structural
data from X-ray crystallography to obtain an indirect representation
of the excitonic properties of the system. Here, an alternative strategy
is presented which goes beyond this empirical approach and introduces
an ab initio computational description of both structural
and electronic properties and their dependence on the temperature.
The strategy is applied to the peripheral light-harvesting antenna
complex (LH2) present in purple bacteria. By comparing this model
with the one based on the crystal structure, a detailed, molecular
level explanation of the absorption and circular dichroism (CD) spectra
and their temperature dependence is achieved. The agreement obtained
with the experiments at both low and room temperature lays the groundwork
for an atomistic understanding of the excitation dynamics in the LH2
system.
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Keywords
excitation dynamicsatomistic understandingcrystal structurelight-harvesting antennaroom temperaturespectroscopic propertiesalternative strategyphotosyntehtic organismsab initioX-ray crystallographyexcitonic propertiesTemperature Dependencespectroscopic observationsLH 2 systemLH 2level explanationtemperature dependenceExcitonic PropertiesAb Initio Description
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