Inelastic neutron scattering spectra of NaBH4 and KBH 4: Reproduction of anion mode shifts via periodic DFT

Damian G. Allis, Bruce S. Hudson

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

Inelastic neutron scattering (INS) spectra of NaBH4 and KBH 4 are presented to 1500 cm-1. The phonon spectra contain detail unobserved in IR/Raman studies, including combination bands in the phonon and internal modes of KBH4. The BH4- ion vibrational frequencies observed in the solids at 15 K differ significantly from those observed for BH4- in liquid ammonia solution and normal mode frequency calculations for the isolated ion. The INS spectra and ammonia solution frequencies are compared with isolated anion and k=0 periodic DFT calculations to show that the periodic DFT results correctly predict the solid-state molecular vibrational frequencies.

Original languageEnglish (US)
Pages (from-to)166-172
Number of pages7
JournalChemical Physics Letters
Volume385
Issue number3-4
DOIs
StatePublished - Feb 9 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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