Numerical evidence of two aligned conical intersections induced by the Renner effect in bent C2H2+ cation

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Abstract

Characterizing and localizing conical intersections1 are important for the control of molecular processes. In an earlier work (see, e.g., Halász et al., J Chem Phys 2007 126, 154309), applying topological phase consideration, we showed, that the Renner effect in polyatomic molecules with more than three nuclei is necessarily accompanied by a so called symmetry-allowed conical intersection. By using a perturbational approach Vértesi and Englman (J Phys B: At Mol Opt Phys 2008 41, 025102) pointed out that not only one as it was revealed by us, but also two aligned conical intersections will be created in the slightly bent Renner-Teller tetra-atomic radical cation C2H2+. The aim of this present work is to support this finding both by symmetry arguments and by ab initio calculations.

Original languageEnglish
Pages (from-to)342-348
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume111
Issue number2
DOIs
Publication statusPublished - Feb 1 2011

Keywords

  • Renner-Teller effect
  • conical intersections
  • nonadiabatic coupling terms

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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