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. Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl
 
research article

Dielectric susceptibility of dipolar molecular liquids by ab initio molecular dynamics: application to liquid HCl

Dubois, V.
•
Umari, P.
•
Pasquarello, Alfredo  
2004
Chemical Physics Letters

We study the dielectric susceptibility of liquid hydrogen chloride at a temperature of 313 K using ab initio molecular dynamics evolving, in a homogeneous electric field. For an evolution in absence of electric field, the calculated neutron structure factor shows good agreement with the experimental one, supporting the structural properties of our model. We obtain the real and imaginary parts of the dielectric susceptibility as a function of frequency from the evolution of the polarization upon the onset of an electric field. Our simulations give a static dielectric constant of 3.65, in good agreement with the measured value of 3.8. (C) 2004 Elsevier B.V. All rights reserved.

  • Details
  • Metrics
Type
research article
DOI
10.1016/j.cplett.2004.04.021
Web of Science ID

WOS:000221628400036

Author(s)
Dubois, V.
Umari, P.
Pasquarello, Alfredo  
Date Issued

2004

Publisher

Elsevier

Published in
Chemical Physics Letters
Volume

390

Issue

1-3

Start page

193

End page

198

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43463
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