Correlation effects in the π-electron system of models for diacetylenic systems have been investigated. Although doubly excited configuratons are important, the correlation correction is smaller than in the corresponding polyenes: the 1Ag-like excited state is above the 1Bu-like state. In-plane double-bonding orbitals mix significantly with the π excitations.
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry