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Jahn-teller configurational instability in square-planar complexes

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Abstract

The static and the dynamic Jahn-Teller vibronic couplings found in square planar molecules are investigated. Without spin-orbit coupling and considering only one distorting vibration, the problem can be solved exactly within the adiabatic Born-Oppenheimer approximation. In this case the vibrational pattern is that expected for a harmonic oscillator. If on the other hand spin-orbit coupling is included the vibrational pattern becomes highly irregular. Finally, in the limit of large spin-orbit coupling the Jahn-Teller coupling is completely quenched and the potential surfaces are again harmonic.

Zusammenfassung

Statische und dynamische Jahn-Teller-Verzerrung quadratischer Komplexe wurden untersucht. Vernachlässigt man Spin-Bahn-Kopplung und betrachtet nur eine verzerrende Normalkoordinate, so ist das Problem in Born-Oppenheimer-Näherung lösbar. Das Schwingungsspektrum ist das eines harmonischen Oszillators. Bei Berücksichtigung der Spin-Bahn-Kopplung wird es jedoch sehr unregelmäßig. Im Grenzfall großer Spin-Bahn-Kopplung schließlich wird die Jahn-Teller-Kopplung völlig unterdrückt; die Potentialflächen sind wieder harmonisch.

Résumé

Les distorsions statiques et dynamiques d'après Jahn-Teller sont étudiées au cas des molécules quadratiques. Sans couplage spin-orbite et avec une seule distorsion normale, le problème se résout au cadre de l'approximation de Born-Oppenheimer; les vibrations sont celles d'un oscillateur harmonieux. L'inclusion du couplage spin-orbite conduit à des spectres très irréguliers. Finalement, pour les grands couplages spin-orbite, le couplage de Jahn-Teller est complètement supprimé, et les surfaces d'énergie potentielle sont de nouveau harmonieuses.

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Authors and Affiliations

  1. Department of Physical Chemistry, The University of Copenhagen, Denmark

    C. J. Ballhausen

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  1. C. J. Ballhausen
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Ballhausen, C.J. Jahn-teller configurational instability in square-planar complexes. Theoret. Chim. Acta 3, 368–374 (1965). https://doi.org/10.1007/BF00525849

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  • DOI: https://doi.org/10.1007/BF00525849

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