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

doi:10.1021/ja048215m

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

39 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 language	English (US)
Pages (from-to)	7756-7757
Number of pages	2
Journal	Journal of the American Chemical Society
Volume	126
Issue number	25
DOIs	https://doi.org/10.1021/ja048215m
State	Published - Jun 30 2004

ASJC Scopus subject areas

Catalysis
General Chemistry
Biochemistry
Colloid and Surface Chemistry

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10.1021/ja048215m

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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.",

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AU - Hudson, Bruce S.

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Y1 - 2004/6/30

N2 - 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.

AB - 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.

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

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