Analytic study of some excited state effects in a slightly bent Renner-Teller molecule

T. Vértesi, R. Englman

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

The two lowest electronic states (arising from X2Π u) are treated analytically with inclusion of excited state effects in a slightly bent Renner-Teller acetylene molecular ion. The aim is to explain the anomalous values of approximately π for the integrated non-adiabatic coupling term (NACT), recently obtained by ab initio calculations, as, e.g., in Halsz et al (2007 J. Chem. Phys. 126 154309). These occur when the molecular path twice coincides with symmetrically placed positions of degeneracies (conical intersections). However, the admixture of excited states into X 2Πu removes these coincidences, creates two aligned conical intersections in a planar arrangement and perturbationally reduces the integrated NACT from its value of π.

Original languageEnglish
Article number025102
JournalJournal of Physics B: Atomic, Molecular and Optical Physics
Volume41
Issue number2
DOIs
Publication statusPublished - Jan 28 2008

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

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