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Computed vibrational wavenumbers in ammonium fluoride crystals
Author(s) -
Alavi A.,
LyndenBell R. M.,
Brown R. J. C.
Publication year - 2001
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.787
Subject(s) - wavenumber , raman spectroscopy , ammonium , fluoride , chemistry , molecular vibration , computational chemistry , inorganic chemistry , optics , physics , organic chemistry
The vibrational wavenumbers of crystalline ammonium fluoride were calculated using the density functional method. The results support the experimental conclusions that the symmetric stretching mode in NH 4 F lies at a higher wavenumber than the asymmetric stretch, that these wavenumbers are reversed in ND 4 F and that the librational wavenumbers lie at ∼560 cm –1 . Copyright © 2001 John Wiley & Sons, Ltd.