Precise Ab-initio prediction of terahertz vibrational modes in crystalline systems

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We use a combination of experimental THz time-domain spectroscopy and ab-initio density functional perturbative theory to accurately predict the terahertz vibrational spectrum of molecules in the crystalline phase. Our calculations show that distinct vibrational modes found in solid-state materials are best described as phonon modes with strong coupling to the intramolecular degrees of freedom. Hence a computational method taking the periodicity of the crystal lattice as well as intramolecular motion into account is a prerequisite for the correct prediction of vibrational modes in such materials.
Original languageEnglish
JournalChemical Physics Letters
Issue number4-6
Pages (from-to)275-280
Publication statusPublished - 2007
CitationsWeb of Science® Times Cited: No match on DOI

ID: 3777884