Correlation effects of IT electrons. II. Low-lying excitations of polycyclic hydrocarbons

H. Gutfreund*, W. A. Little

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

51 Scopus citations

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 languageEnglish
Pages (from-to)4468-4477
Number of pages10
JournalThe Journal of Chemical Physics
Volume50
Issue number10
DOIs
StatePublished - 1969
Externally publishedYes

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