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DOI: 10.1039/A702717F (Paper) Reference Section for: J. Chem. Soc., Faraday Trans., 1997, 93, 2977-2980

Refined ab initio inelastic neutron scattering spectrum of thiophene

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Glenn D. Atter, Darren M. Chapman, Ronald E. Hester, David A. Green, Philip C. H. Mitchell and John Tomkinson

Abstract

An ab initio vibrational analysis of thiophene at the HF/6-31G* level has been carried out. The Cartesian force constant matrix was transformed into one in a symmetry coordinate system and used as the starting point for a refinement procedure. Both optical vibrational frequencies and inelastic neutron scattering (INS) data were used in the refinement procedure. The final calculated INS spectrum is in good agreement with the experimental data.

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