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Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains

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Shukla,  A.
Max Planck Institute for the Physics of Complex Systems, Max Planck Society;

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Shukla, A. (2002). Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains. Physical Review B, 65(12): 125204. Retrieved from http://ojps.aip.org/getabs/servlet/GetabsServlet?prog=normal&id=PRBMDO000065000012125204000001&idtype=cvips&gifs=yes&jsessionid=2532851055772671481.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002B-37DE-0
Abstract
In this paper, the results of large-scale correlated calculations of the triplet photoinduced-absorption (PA) spectrum of oligomers of poly-(para)phenylenevinylene (PPV) containing up to five phenyl rings are presented. In particular, the high-energy features in the triplet PA spectrum of oligo-PPV's are the focus of this study, which, to our knowledge, have not been investigated theoretically or experimentally. The calculations were performed using the Pariser-Parr-Pople model Hamiltonian and many-body effects were taken into account by means of the multireference singles- doubles configuration-interaction procedure without neglecting any molecular orbitals. The computed triplet PA spectrum of oligo-PPV's exhibits rich structure consisting of alternating peaks of high and low intensities. The predicted higher-energy features of the triplet spectrum can be tested in future experiments. Additionally, theoretical estimates of exciton binding energy are also presented.