Electron localization-delocalization transitions in dissociation of the C4- anion: A large-D analysis

Qicun Shi, Sabre Kais, Dudley R. Herschbach

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Abstract

The critical phenomena associated with electron localization-delocalization transitions along the dissociation path of the C4- anion was studied. The symmetrical and nonsymmetrical configurations of the linear C4- anion were isoenergetic at the equilibrium geometry. The net potential obtained in the classical limit provided a reliable heuristic model for electronic phase transitions. The model exhibited symmetry breaking analogous to both a first order and a continuous phase transition.

Original languageEnglish
Pages (from-to)2199-2207
Number of pages9
JournalJournal of Chemical Physics
Volume120
Issue number5
DOIs
Publication statusPublished - 1 Feb 2004

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ASJC Scopus subject areas

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

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