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- W2048204191 abstract "Based on X-ray powder diffraction experiments of p -terphenyl that yield pressure dependent lattice parameters, we performed geometry optimizations of all structural degrees of freedom including bond lengths and bond angles as well as molecular orientation using ab initio bandstructure methods. For these optimized structures we calculated the dielectric tensors. Upon increasing pressure we find a spectral red shift of the lowest energy absorption feature that is significantly smaller than that of the second peak at higher energies. We attribute this effect to intermolecular interactions that affect the bands involved in the second transition more than the bands giving raise to the first transition. This picture is confirmed by quantum chemical calculations for single molecules with the internal geometry extracted from the optimized structures." @default.
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- W2048204191 date "2002-01-01" @default.
- W2048204191 modified "2023-09-26" @default.
- W2048204191 title "High Pressure Studies on the Optical and Electronic Properties of Para -Terphenyl" @default.
- W2048204191 doi "https://doi.org/10.1080/08957950211353" @default.
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