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Theory of triplet optical absorption in oligoacenes: From naphthalene to heptacene

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Title Theory of triplet optical absorption in oligoacenes: From naphthalene to heptacene
 
Creator CHAKRABORTY, H
SHUKLA, A
 
Subject PARR-POPLE MODEL
EXCITED-STATES
SINGLET FISSION
ELECTRON-CORRELATION
ORGANIC ELECTRONICS
AROMATIC-MOLECULES
GROUND-STATES
POLYACENES
SPECTROSCOPY
PENTACENE
 
Description In this paper, we present a detailed theory of the triplet states of oligoacenes containing up to seven rings, i.e., starting from naphthalene all the way up to sheptacene. In particular, we present results on the optical absorption from the first triplet excited state 1(3)B(2u)(+) of these oligomers, computed using the Pariser-Parr-Pople model Hamiltonian, and a correlated electron approach employing the configuration-interaction methodology at various levels. Excitation energies of various triplets states obtained by our calculations are in good agreement with the experimental results, where available. The computed triplet spectra of oligoacenes exhibits rich structure dominated by two absorption peaks of high intensities, which are well separated in energy, and are caused by photons polarized along the conjugation direction. This prediction of ours can be tested in future experiments performed on oriented samples of oligoacenes. (C) 2014 AIP Publishing LLC.
 
Publisher AMER INST PHYSICS
 
Date 2014-12-28T11:08:23Z
2014-12-28T11:08:23Z
2014
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 141(16)
0021-9606
1089-7690
http://dx.doi.org/10.1063/1.4897955
http://dspace.library.iitb.ac.in/jspui/handle/100/16319
 
Language English