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  • DFT (2)
  • Jahn-Teller effect (2) désactiver le filtre
  • cobaltocene (2)
  • intrinsic reaction coordinate (2) désactiver le filtre
  • vibronic coupling (2) désactiver le filtre
Université de Fribourg

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

Zlatar, Matija ; Schläpfer, Carl-Wilhelm ; Penka Fowe, Emmanuel ; Daul, Claude A.

In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411

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...