A physical explanation of the ground state crossover in the H⊗h Jahn–Teller effect

By comparison with other systems, vibronic coupling between an h-type vibration and an H-type electronic level in a H⊗h Jahn–Teller system would be expected to result in a vibronic H-type ground state. However, it is already known that an A state can cross over the H state at a given coupling streng...

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Veröffentlicht in:The Journal of chemical physics 2002-09, Vol.117 (9), p.4340-4347
Hauptverfasser: Polinger, Victor Z., Huang, Ruiwang, Dunn, Janette L., Bates, Colin A.
Format: Artikel
Sprache:eng
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Zusammenfassung:By comparison with other systems, vibronic coupling between an h-type vibration and an H-type electronic level in a H⊗h Jahn–Teller system would be expected to result in a vibronic H-type ground state. However, it is already known that an A state can cross over the H state at a given coupling strength and become the ground state if the ground adiabatic potential energy surface contains minima of D3d symmetry. This is an unusual property of the H⊗h Jahn–Teller system. In this article, the physics behind the crossover is analyzed in terms of competition between tunneling paths between D3d wells of C1 and C2 symmetries. The H⊗h Jahn–Teller system is relevant to some fullerenes and other icosahedral complexes.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1497969