• Please log in or register to access this feature.

Full Paper

The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory

  1. Ljubica Andjelković1,
  2. Maja Gruden-Pavlović2,
  3. Claude Daul3,
  4. Matija Zlatar1,*

Article first published online: 22 JUN 2012

DOI: 10.1002/qua.24245

Issue

International Journal of Quantum Chemistry

International Journal of Quantum Chemistry

Special Issue: 14th International Density Functional Theory Conference

Volume 113, Issue 6, pages 859–864, 15 March 2013

Additional Information

How to Cite

Andjelković, L., Gruden-Pavlović, M., Daul, C. and Zlatar, M. (2013), The choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory. Int. J. Quantum Chem., 113: 859–864. doi: 10.1002/qua.24245

Author Information

  1. 1

    Center for Chemistry, IHTM, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia

  2. 2

    Faculty of Chemistry, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia

  3. 3

    Department of Chemistry, University of Fribourg, Chemin du Musée 9, CH-1700 Fribourg, Switzerland

*Center for Chemistry, IHTM, University of Belgrade, Studentski trg 12–16, 11000 Belgrade, Serbia

Publication History

  1. Issue published online: 6 FEB 2013
  2. Article first published online: 22 JUN 2012
  3. Manuscript Accepted: 31 MAY 2012
  4. Manuscript Revised: 2 APR 2012
  5. Manuscript Received: 13 DEC 2011

Funded by

  • Serbian Ministry of Education and Science. Grant Number: 172035
  • The Swiss National Science Foundation

SEARCH

SEARCH BY CITATION

ARTICLE TOOLS

View Full Article with Supporting Information (HTML) Get PDF (280K)

Keywords:

  • multideterminantal density functional theory;
  • exchange-correlation functional;
  • Jahn–Teller effect;
  • small aromatic organic radicals;
  • metal clusters;
  • organometallic compounds;
  • Werner-type complexes

Abstract

The Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion. © 2012 Wiley Periodicals, Inc.

View Full Article with Supporting Information (HTML) Get PDF (280K)