Title: Adiabatic potential of the system of 2 equivalent vibronic centers with common atoms .2. equilibrium nuclear configurations of the bioctahedral systems
Authors: Chibotaru, Liviu # ×
Issue Date: Mar-1994
Publisher: Taylor & Francis
Series Title: Molecular Physics vol:81 issue:4 pages:891-920
Abstract: The two-centre Jahn-Teller effect for edge- and face-shared bioctahedra with a vibronic E(g) x e(g) interaction at each centre is considered. The lowest sheet of the adiabatic potential of these systems is investigated using the one-centre-coordinate approach. It is shown that the intercentre correlation of the Jahn-Teller distortions is of great importance in these systems. This correlation is determined by the intercentre elastic interaction and, implicitly, by the coupling conditions imposed on the one-centre nuclear coordinates as a result of the presence of common atoms in the bioctahedra. Owing to the intercentre correlation, non-Jahn-Teller distortions of individual octahedra arise together with the Jahn-Teller distortions. The resulting equilibrium nuclear configurations of the bioctahedra are compared with those observed in the low-symmetry structure phase of the CuX2(NH3)2 distortion isomers and the hexagonal perovskites ACuCl3.
ISSN: 0026-8976
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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