Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Calculations of the phonon dispersion curves of C2H2, OC(ND2)(2), and Na2CO3 from generic force field
 
research article

Calculations of the phonon dispersion curves of C2H2, OC(ND2)(2), and Na2CO3 from generic force field

Parlinski, K.
•
Chapuis, G.  
1999
The Journal of Chemical Physics

The phonon dispersion curves of cubic acetylene, tetragonal urea, and monoclinic sodium carbonate are calculated from the generic force field using the direct method. The force constants of the dynamical matrix are determined from the forces induced by the displacement of an atom in the simulated supercell. The obtained dispersion curves are displayed along many high-symmetry lines of the Brillouin zone. For sodium carbonate, a soft mode has been found. The dispersion curves of urea fit quite well to the measured phonons. The results show that the force field approach leads to reasonable description of the lattice dynamics of crystals. (C) 1999 American Institute of Physics. [S0021-9606(99)50211-0]. [References: 31]

  • Details
  • Metrics
Type
research article
DOI
10.1063/1.478543
Author(s)
Parlinski, K.
Chapuis, G.  
Date Issued

1999

Published in
The Journal of Chemical Physics
Volume

110

Issue

13

Start page

6406

End page

6411

Subjects

Neutron-diffraction

•

Simulations

•

Acetylene

•

Energy

•

Urea.

•

Physical Chemistry/Chemical Physics in Current Contents(R)/Physical

•

Chemical & Earth Sciences.

Note

Apr 1

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCR  
Available on Infoscience
March 7, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/227307
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés