A physical explanation of the ground state crossover in the Hxh Jahn–Teller effect

Polinger, Victor Z.; Huang, Ruiwang; Dunn, Janette L.; Bates, Colin A.
September 2002
Journal of Chemical Physics;9/1/2002, Vol. 117 Issue 9, p4340
Academic Journal
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 D[sub 3d] 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 D[sub 3d] wells of C[sub 1] and C[sub 2] symmetries. The H...h Jahn-Teller system is relevant to some fullerenes and other icosahedral complexes.


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