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\begin{document}

\title{The electronic states and vibronic absorption spectrum of berberine in
aqueous solution}



\author[1]{Lyudmila Kostjukova}%
\author[2]{Victor Kostjukov}%
\affil[1]{Nakhimov Black Sea Higher Naval School}%
\affil[2]{Sevastopol State University}%


\vspace{-1em}



  
  \date{May 17, 2024}


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\begin{abstract}
The time-dependent density functional theory (TD-DFT) was used to
calculate the vibronic absorption spectrum of berberine (BER) in an
aqueous solution. The best agreement with the experimental spectrum
gives the O3LYP functional. Functionals with long-range correction
showed poor agreement with experiment. The molecular orbitals of BER
involved in the electronic transition during light absorption in the
visible spectral region have been obtained. The dipole moments and
atomic charges of the ground and excited states of the BER molecule have
been calculated. Maps of BER electron density and electrostatic
potential have been drawn. A significant photoinduced electron transfer
from the outer di-oxygen five-membered heterocycle to the center of the
BER chromophore has been found. According to our calculations, vibronic
coupling and Boltzmann distribution play a significant role in the
absorption spectrum of BER.%
\end{abstract}%



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