Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)(2) crystal
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi.
2010 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 133, nr 3, s. 034120-Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Anharmonic OH phonon dispersion curves have been calculated for the Mg(OH)(2) crystal. A crystal Hamiltonian was set up for the vibrational problem, where the coordinates consists of the bond lengths of two hydroxide ions in the central unit cell. Its two-dimensional potential energy surface was constructed from first principle calculations within the density functional theory approximation. Dispersion curves were calculated by diagonalizing the Hamiltonian in a basis of singly excited crystal functions. The single particle functions used to construct the crystal states were taken from a Morse oscillator basis set. These well chosen functions made it possible to restrict calculations to include only very few functions, which greatly contributed to a transparent presentation of the underlying theory. All calculations could be done analytically except for the calculation of a few integrals. We have compared our results with those of a series of harmonic lattice dynamics calculations and have found that the anharmonicity shifts the IR and Raman dispersion curves downward appreciably and slightly changes the energy differences between both curves. From an analysis of the harmonic results we conclude that incorporating the coupling between OH stretching motion and the motion of their centers of mass will appreciably change the overall features of the dispersion curves. Extension of the anharmonic model along these lines will cause no problem to the theoretical approach presented in this paper.

sted, utgiver, år, opplag, sider
2010. Vol. 133, nr 3, s. 034120-
Emneord [en]
INITIO TOTAL-ENERGY, LARGE-AMPLITUDE MOTIONS, WAVE BASIS-SET, AB-INITIO, MOLECULAR-DYNAMICS, ALPHA-PHASE, HYDROGEN, BRUCITE, CONSTANTS, LIBRONS
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-29424DOI: 10.1063/1.3458001ISI: 000280596900020PubMedID: 20649321Scopus ID: 2-s2.0-77956240885OAI: oai:DiVA.org:kth-29424DiVA, id: diva2:397639
Forskningsfinansiär
Swedish Research Council
Merknad
QC 20110215Tilgjengelig fra: 2011-02-15 Laget: 2011-02-02 Sist oppdatert: 2020-05-11bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstPubMedScopus

Søk i DiVA

Av forfatter/redaktør
Mitev, PavlinHermansson, Kersti
Av organisasjonen
I samme tidsskrift
Journal of Chemical Physics

Søk utenfor DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric

doi
pubmed
urn-nbn
Totalt: 34 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf