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Ab Initio Study of Vibrational Anharmonic Coupling Effects in Oligo(para-phenylenes)

Published online by Cambridge University Press:  15 March 2011

G. Heimel ,
D. Somitsch ,
P. Knoll  and
E. Zojer
G. Heimel
Affiliation:
Institute of Solid State Physics, Graz University of Technology, Graz, Austria
D. Somitsch
Affiliation:
Institute of Experimental Physics, University of Graz, Graz, Austria
P. Knoll
Affiliation:
Institute of Experimental Physics, University of Graz, Graz, Austria
E. Zojer
Affiliation:
Institute of Solid State Physics, Graz University of Technology, Graz, Austria
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Abstract

In this study we present a theoretical approach to simulate vibrational anharmonic coupling effects seen in the Raman spectra of oligo(para-phenylenes). Quantum chemical ab inito methods are applied to determine anharmonic force constants and energy corrections on the harmonic vibrational frequencies of the isolated molecules. Semiempirical methods are applied to compute Raman intensities of fundamentals and combination bands. This methodology is then used to characterize a previously unassigned Fermi resonance around 1600 cm-1. The evolution of this quantum mechanical resonance with oligomer length and planarity is compared to experimental data.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 708: Symposium BB – Organic Optoelectronic Materials, Processing and Devices , 2001 , BB3.10
Copyright
Copyright © Materials Research Society 2002

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