On the peculiarities of the diabatic framework: New insight

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Abstract

The electronic diabatic presentation of a two-state system was studied to find the distribution of conical intersections in a given region. The explicit relationship between the diabatic potentials and the locations of conical intersections was elaborated. It was found that continuity considerations were always break down at ci points. The numerical examples for a model and ab initio potential energy surfaces of the Na+H2 system were also presented.

Original languageEnglish
Pages (from-to)2565-2574
Number of pages10
JournalJournal of Chemical Physics
Volume120
Issue number6
DOIs
Publication statusPublished - Feb 8 2004

ASJC Scopus subject areas

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

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