On the peculiarities of the diabatic framework: New insight

Research output: Contribution to journalArticle

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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
JournalThe Journal of Chemical Physics
Volume120
Issue number6
DOIs
Publication statusPublished - Feb 8 2004

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intersections
Potential energy surfaces
continuity
breakdown
potential energy
electronics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

On the peculiarities of the diabatic framework : New insight. / Vértesi, T.; Vibók, A.; Halász, G.; Baer, M.

In: The Journal of Chemical Physics, Vol. 120, No. 6, 08.02.2004, p. 2565-2574.

Research output: Contribution to journalArticle

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