Conical intersections induced by the Renner effect in polyatomic molecules

G. Halász, A. Vibók, Roi Baer, Michael Baer

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

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.

Original languageEnglish
JournalJournal of Physics A: Mathematical and Theoretical
Volume40
Issue number15
DOIs
Publication statusPublished - Apr 13 2007

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polyatomic molecules
intersections
Intersection
Molecules
Electronics
Energy
electronics
Nucleus
integers
Positive ions
Satellites
cations
nuclei
Integer
energy
Term
Demonstrate
molecules

ASJC Scopus subject areas

  • Mathematical Physics
  • Physics and Astronomy(all)
  • Statistical and Nonlinear Physics
  • Modelling and Simulation
  • Statistics and Probability

Cite this

Conical intersections induced by the Renner effect in polyatomic molecules. / Halász, G.; Vibók, A.; Baer, Roi; Baer, Michael.

In: Journal of Physics A: Mathematical and Theoretical, Vol. 40, No. 15, 13.04.2007.

Research output: Contribution to journalArticle

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