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- W2952009966 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 Ih cage mode splittings due to the crystal Th 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." @default.
- W2952009966 created "2019-06-27" @default.
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- W2952009966 date "2006-02-22" @default.
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- W2952009966 title "Inelastic Neutron Scattering Spectrum of Cs<sub>2</sub>[B<sub>12</sub>H<sub>12</sub>]: Reproduction of Its Solid-State Vibrational Spectrum by Periodic DFT" @default.
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- W2952009966 doi "https://doi.org/10.1021/jp055285m" @default.
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