Abstract
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.
Original language | English |
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Pages (from-to) | 171-176 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 88 |
Issue number | 2 |
DOIs | |
State | Published - 30 Apr 1982 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry