title: Inelastic neutron scattering spectrum of Cs2[B12H12]: reproduction of its solid-state vibrational spectrum by periodic DFT.
abstract: The inelastic neutron scattering (INS) spectrum of polycrystalline Cs2[B12H12] is assigned through 1200 cm(-1) on the basis of aqueous and solid-state Raman/IR measurements and normal mode analyses from solid-state density functional theory. The Cs+ cations are responsible for frequency shifts of the internal cage vibrational modes and I(h) cage mode splittings due to the crystal T(h) site symmetry. These changes to the [B12H12]2- molecular modes make isolated-molecule calculations inadequate for use in complete assignments. Solid-state calculations reveal that 30/40 cm(-1) shifts of Tg/Hg molecular modes are responsible for structure in the INS spectrum unobserved by optical methods or in aqueous solutions.
authors.affiliation: Department of Chemistry, 1-014 Center for Science and Technology, Syracuse University, Syracuse, New York 13244-4100, USA.
authors.forename: Damian G
authors.initials: DG
authors.lastname: Allis
authors.forename: Bruce S
authors.initials: BS
authors.lastname: Hudson