Abstract
We show how the Coulomb interaction between π electrons in a conjugated molecule is screened by the presence of the other π electrons. We describe how the resulting effective interaction can be calculated and used in a configuration-interaction calculation to determine the low-lying excitations of such molecules. The methods are applied to the study of a series of hydrocarbons from benzene to hexabenzocoronene and good agreement with the experimental spectra is obtained. The inclusion of these correlation effects predicts a characteristic nommiform distribution of charge in alternant hydrocarbons.
Original language | English |
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Pages (from-to) | 4468-4477 |
Number of pages | 10 |
Journal | The Journal of Chemical Physics |
Volume | 50 |
Issue number | 10 |
DOIs | |
State | Published - 1969 |
Externally published | Yes |