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DMRG Calculations of the Low-lying Excitations and Nonlinear Optical Properties of poly(para-phenylene)

Abstract:

The two state molecular orbital (2-MO) model of the phenyl based semiconductors is used to calculate the low-lying spectra of the Ag and Bu states of poly(para-phenylene) (PPP). The model parameters are determined by fitting its predictions to exact Pariser-Parr-Pople model calculations of benzene and biphenyl, and it is solved using the density matrix renormalisation group method. It is shown that there exists a band of Bu (s-wave) excitons below the band states. In the long chain limit the ...

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Publisher copy:
10.1088/0953-8984/10/28/021

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
J. Phys. C
Volume:
10
Pages:
1998
Publication date:
1998-02-23
DOI:
URN:
uuid:a4503bf2-855f-43a1-9e12-5eab3b7ce099
Source identifiers:
45799
Local pid:
pubs:45799
Keywords:

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