title: The inelastic neutron scattering spectrum of H3B:NH3 and the reproduction of its solid-state features by periodic DFT.
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.
authors.affiliation: Department of Chemistry, Syracuse University, Syracuse, New York 13244-4100, USA.
authors.forename: Damian G
authors.initials: DG
authors.lastname: Allis
authors.forename: Mark E
authors.initials: ME
authors.lastname: Kosmowski
authors.forename: Bruce S
authors.initials: BS
authors.lastname: Hudson