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

Pascale, F., Tosoni, S., Zicovich-Wilson, C., Ugliengo, P., Orlando, R., Dovesi, R. (2004). Vibrational spectrum of brucite, Mg(OH) 2: A periodic ab initio quantum mechanical calculation including OH anharmonicity. CHEMICAL PHYSICS LETTERS, 396(4-6), 308-315 [10.1016/j.cplett.2004.08.047].

Vibrational spectrum of brucite, Mg(OH) 2: A periodic ab initio quantum mechanical calculation including OH anharmonicity

Tosoni, S;
2004

Abstract

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
Articolo in rivista - Articolo scientifico
CORRELATION-ENERGY; DENSITY; EXCHANGE; IMPLEMENTATION; SR(OH)(2); ACCURATE
English
2004
396
4-6
308
315
none
Pascale, F., Tosoni, S., Zicovich-Wilson, C., Ugliengo, P., Orlando, R., Dovesi, R. (2004). Vibrational spectrum of brucite, Mg(OH) 2: A periodic ab initio quantum mechanical calculation including OH anharmonicity. CHEMICAL PHYSICS LETTERS, 396(4-6), 308-315 [10.1016/j.cplett.2004.08.047].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/197698
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