TY - JOUR
T1 - Inelastic neutron scattering spectra of NaBH4 and KBH 4
T2 - Reproduction of anion mode shifts via periodic DFT
AU - Allis, Damian G.
AU - Hudson, Bruce S.
N1 - Funding Information:
The Rutherford Appleton Laboratory is thanked for neutron beam access at the ISIS Facility where the TOSCA spectrometer was used. The NIST Center for Neutron Research is thanked for access to the FANS spectrometer at the NCNR. The authors thank Dr. Thomas H. Walnut of Syracuse University for his invaluable discussions and Chris Middleton for preliminary calculations. This work was supported by US National Science Foundation grant CHE 0240104 and by the US Department of Energy grant DE-FG02-01ER15245 and utilized the SGI Origin Array at the National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign.
PY - 2004/2/9
Y1 - 2004/2/9
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2003.12.046
DO - 10.1016/j.cplett.2003.12.046
M3 - Article
AN - SCOPUS:0842277665
SN - 0009-2614
VL - 385
SP - 166
EP - 172
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -