Journal
CHEMICAL PHYSICS LETTERS
Volume 396, Issue 4-6, Pages 308-315Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2004.08.047
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The harmonic frequency spectrum of bulk Mg(OH)(2), brucite, has been computed with the CRYSTAL periodic code, using four different hamiltonians, namely Hartree-Fock (HF), local density (LDA), gradient corrected PW91 and hybrid B3LYP. The anharmonicity of the 011 stretching frequency has also been evaluated, as well as the transverse/longitudinal optical (TO/LO) splitting. Comparison with the frequencies of the single layer shows that the bulk OH stretching splitting is due to interlayer interaction. Agreement with experiment is excellent for B3LYP (less than 10 cm(-1) differences), less so for PW91 and much less satisfactory for both LDA and HF. (C) 2004 Elsevier B.V. All rights reserved.
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