Conical intersections induced by the Renner effect in polyatomic molecules

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Characterizing and localizing electronic energy degeneracies is important for describ-ing and controlling electronic energy flow in molecules. We show, using topological phase considerations that the Renner effect in polyatomic molecules with more than 3 nuclei is necessarily accompanied by 'satellite' conical intersections. In these intersections the non-adiabatic coupling term is on the average half an integer. We present ab-inito results on the tetra-atomic radical cation C2H2+ to demonstrate the theory

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Materials Science

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http://salesiana.dossiersoluciones.com/handle/123456789/123033

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0701779
 http://arxiv.org/abs/cond-mat/0701779

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arXiv