Conical intersections induced by the Renner effect in polyatomic molecules
材料科学
2007-05-23 v1
摘要
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
引用
@article{arxiv.cond-mat/0701779,
title = {Conical intersections induced by the Renner effect in polyatomic molecules},
author = {Gabor J. Halasz and Agnes Vibok and Roi Baer and Michael Baer},
journal= {arXiv preprint arXiv:cond-mat/0701779},
year = {2007}
}