TY - JOUR
T1 - Conical intersections induced by the Renner effect in polyatomic molecules
AU - Halász, Gabor J.
AU - Vibók, Ágnes
AU - Baer, Roi
AU - Baer, Michael
PY - 2007/4/13
Y1 - 2007/4/13
N2 - Characterizing and localizing electronic energy degeneracies is important for describing and controlling electronic energy flow in molecules. We show, using topological phase considerations, that the Renner effect in polyatomic molecules with more than three nuclei is necessarily accompanied by 'satellite' conical intersections. In these intersections the non-adiabatic coupling term is on average half an integer. We present ab initio results on the tetra-atomic radical cation C2H+2 to demonstrate the theory.
AB - Characterizing and localizing electronic energy degeneracies is important for describing and controlling electronic energy flow in molecules. We show, using topological phase considerations, that the Renner effect in polyatomic molecules with more than three nuclei is necessarily accompanied by 'satellite' conical intersections. In these intersections the non-adiabatic coupling term is on average half an integer. We present ab initio results on the tetra-atomic radical cation C2H+2 to demonstrate the theory.
UR - http://www.scopus.com/inward/record.url?scp=38049134272&partnerID=8YFLogxK
U2 - 10.1088/1751-8113/40/15/F01
DO - 10.1088/1751-8113/40/15/F01
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AN - SCOPUS:38049134272
SN - 1751-8113
VL - 40
SP - F267-F272
JO - Journal of Physics A: Mathematical and Theoretical
JF - Journal of Physics A: Mathematical and Theoretical
IS - 15
ER -