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Density functional theory study of the Jahn-Teller effect in cobaltocene

  • Zlatar, Matija Center for Chemistry, IHTM, University of Belgrade, Serbia - Department of Chemistry, University of Fribourg, Switzerland
  • Schläpfer, Carl-Wilhelm Department of Chemistry, University of Fribourg, Switzerland
  • Penka Fowe, Emmanuel Department of Chemistry, University of Fribourg, Switzerland
  • Daul, Claude Department of Chemistry, University of Fribourg, Switzerland
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    28.07.2009
Published in:
  • Pure and Applied Chemistry. - 2009, vol. 81, no. 8, p. 1397-1411
English A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation there is no second-order Jahn–Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/301233
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