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...
| Главные авторы: | , , |
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| Формат: | Journal article |
| Язык: | English |
| Опубликовано: |
1998
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