Ab initio non-adiabatic coupling elements: Conical intersections of the C2H2 molecule

G. Halász, A. Vibók, Michael Baer

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

In this Letter, we report on ab initio non-adiabatic coupling terms, the relevant conical intersection (ci)-points and the corresponding adiabatic potentials as obtained for the C2H2 (acetylene) molecule. The emphasis in this study is on the region, where the four lower A′-states of this molecule form three (in fact four) cis all located close to each other so that if the molecule is excited to the fourth state it may decay to its ground state without the intervention of spin-orbit couplings.

Original languageEnglish
Pages (from-to)226-230
Number of pages5
JournalChemical Physics Letters
Volume413
Issue number1-3
DOIs
Publication statusPublished - Sep 15 2005

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intersections
Molecules
molecules
Acetylene
acetylene
Ground state
Orbits
orbits
ground state
decay

ASJC Scopus subject areas

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

Cite this

Ab initio non-adiabatic coupling elements : Conical intersections of the C2H2 molecule. / Halász, G.; Vibók, A.; Baer, Michael.

In: Chemical Physics Letters, Vol. 413, No. 1-3, 15.09.2005, p. 226-230.

Research output: Contribution to journalArticle

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