Reciprocity in the degeneracies of some tetra-atomic molecular ions

Erika Bene, Tamás Vértesi, Robert Englman

Research output: Contribution to journalReview article

12 Citations (Scopus)

Abstract

Various ab initio computations, as, e.g., in G. J. Halász and Á. Vibók, Int. J. Quantum Chem. 111, 342 (2011), have shown that in molecules of the type (HCCH)+, when the extremal H atoms are distorted from a linear form but maintain a planar geometry, a pair of conical intersections (ci) occur at such positions that the ratios of the distortional coordinates of the two atoms are in the two cis reciprocals of each other. These computations have here been extended to locate the cis also for HCNH. The two groups of results are explained by simple analytic perturbational expressions for the energy differences of the lowest adjacent electronic states, with inclusion of excited state effects.

Original languageEnglish
Article number084101
JournalJournal of Chemical Physics
Volume135
Issue number8
DOIs
Publication statusPublished - Aug 28 2011

ASJC Scopus subject areas

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

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