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...
| Main Authors: | , , |
|---|---|
| 格式: | Journal article |
| 语言: | English |
| 出版: |
1998
|