Optimal parametrisation of the Pariser-Parr-Pople Model for benzene and biphenyl
We obtain a parametrisation of the Pariser-Parr-Pople model of the π-conjugated systems which is optimal for benzene, biphenyl and poly(para-phenylene). We first optimise agreement with experiment for a number of low-lying excitations of benzene, leading to a phenyl transfer integral of 2.539 eV, an...
| Autori principali: | , , |
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| Natura: | Journal article |
| Lingua: | English |
| Pubblicazione: |
1998
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