Correlation effects in the excited states of polydiacetylene models |
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Authors: | Uri Dinur Martin Karplus |
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Institution: | Department of Chemistry, Harvard University, Cambridge, Massachusetts 02138, USA |
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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. |
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