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Optimal parametrisation of the Pariser-Parr-Pople Model for benzene and biphenyl

Abstract:

By means of exact diagonalisation studies of transition energies and oscillator strengths, we obtain an appropriate parameterisation of the Pariser-Parr-Pople hamiltonian for π-conjugated systems containing phenyl units, such as Poly-(para-Phenylene), Poly-(para-Phenylene-Vinylene) and their short chain oligomers. We do this by adjusting the parameters in the model to obtain an optimal fit to the experimental values of the low lying excitations of benzene, bi-phenyl and trans-stilbene. We use...

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Publication status:
Published

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Authors


Bursill, RJ More by this author
Castleton, C More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Publisher:
Elsevier Sequoia SA
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
294
Issue:
4-5
Pages:
305-313
Publication date:
1998-09-18
DOI:
ISSN:
0009-2614
URN:
uuid:72ec4a1e-de3e-420a-9217-1f2778494263
Source identifiers:
36738
Local pid:
pubs:36738
Language:
English

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