Inelastic neutron scattering spectrum of Cs 2[B 12H 12]: Reproduction of its solid-state vibrational spectrum by periodic DFT

Damian G. Allis, Bruce S. Hudson

Research output: Contribution to journalArticle

17 Scopus citations

Abstract

The inelastic neutron scattering (INS) spectrum of polycrystalline Cs 2[B 12H 12] 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 [B 12H 12] 2- molecular modes make isolated-molecule calculations inadequate for use in complete assignments. Solid-state calculations reveal that 30/40 cm -1 shifts of T g/H g molecular modes are responsible for structure in the INS spectrum unobserved by optical methods or in aqueous solutions.

Original languageEnglish (US)
Pages (from-to)3744-3749
Number of pages6
JournalJournal of Physical Chemistry A
Volume110
Issue number10
DOIs
StatePublished - Mar 16 2006

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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