The inelastic neutron scattering spectrum of H3B:NH3 and the reproduction of its solid-state features by periodic DFT

Damian G. Allis, Mark E. Kosmowski, Bruce S. Hudson

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

The inelastic neutron scattering (INS) and periodic density functional theory (DFT) vibrational spectra of H3B:NH3 are reported to 1600 cm-1. The H3B:NH3 structural and INS features, specifically the reduced solid-state B:N dative bond length and the altered B:N stretching frequency, are reproduced by the periodic DFT calculations, placing the B:N stretching mode at 800 cm-1, in excellent agreement with experiment relative to previous nonperiodic theoretical treatments of this molecule.

Original languageEnglish (US)
Pages (from-to)7756-7757
Number of pages2
JournalJournal of the American Chemical Society
Volume126
Issue number25
DOIs
StatePublished - Jun 30 2004

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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