Conical intersections in the H 2CN molecule induced by the distortion from its Renner-Teller arrangement

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Abstract

Conical intersections (CIs) play a key role in nonadiabatic events. It was revealed, that the Renner effect in polyatomics is accompanied by symmetry-allowed CIs. Numerical and analytical results have demonstrated that two aligned CIs are formed in the molecular plane of the slightly bent C 2H 2 + molecule. To some extent different results were obtained for the H 2CN molecule. In order to fully and satisfactorily clarify this problem we calculated for the first time the Berry (topological) phase in this molecule for a single CI.

Original languageEnglish
Pages (from-to)10-14
Number of pages5
JournalChemical Physics Letters
Volume533
DOIs
Publication statusPublished - Apr 23 2012

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intersections
Molecules
molecules
symmetry

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

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AU - Halász, G.

AU - Vibók, A.

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N2 - Conical intersections (CIs) play a key role in nonadiabatic events. It was revealed, that the Renner effect in polyatomics is accompanied by symmetry-allowed CIs. Numerical and analytical results have demonstrated that two aligned CIs are formed in the molecular plane of the slightly bent C 2H 2 + molecule. To some extent different results were obtained for the H 2CN molecule. In order to fully and satisfactorily clarify this problem we calculated for the first time the Berry (topological) phase in this molecule for a single CI.

AB - Conical intersections (CIs) play a key role in nonadiabatic events. It was revealed, that the Renner effect in polyatomics is accompanied by symmetry-allowed CIs. Numerical and analytical results have demonstrated that two aligned CIs are formed in the molecular plane of the slightly bent C 2H 2 + molecule. To some extent different results were obtained for the H 2CN molecule. In order to fully and satisfactorily clarify this problem we calculated for the first time the Berry (topological) phase in this molecule for a single CI.

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