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MD-simulation of site geometries and photoinduced site interconversion of diphenylacetylene (tolan) in an argon matrix

Molnar, Ferrenc ; Dick, Bernhard


The absorption spectra of tolan in an Ar matrix indicate several matrix species (sites). Selective laser excitation of individual sites results in persistent spectral holes. The formation of Ar crystals with tolan impurities was simulated by statistical mol. dynamics calcns. A large no. of sites could be generated and classified as defect structures related to 4 ideal substitutional sites. ...


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