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 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
Online-Zugang: | Volltext |
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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. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.1497969 |