Ab initio non-adiabatic coupling elements: The conical intersection between the 22A′ and the 32A′ of the H + H2 system

Gábor Halász, Ágnes Vibók, Alexander M. Mebel, Michael Baer

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32 Citations (Scopus)

Abstract

The conical intersections between the 12A′ and 22A′ electronic states and the 22A′ and 32A′ electronic states of the H2 + H system were characterized by line-integral calculations using ab initio non-adiabatic coupling terms. The calculations confirmed that when a contour surrounds the {12A′, 22A′} conical intersection but does not approach, too closely, the {22A′, 32A′} conical intersections the line-integral produces for the topological phase, the expected π-value [Chem. Phys. Lett., 319 (2000) 489]. Estimating the location of {22A′, 32A′} conical intersection, the line-integral procedure was employed again - this time for the {22A′, 32A′} system - confirming, in the same way, also the existence of the {22A′, 32A′} conical intersections.

Original languageEnglish
Pages (from-to)163-169
Number of pages7
JournalChemical Physics Letters
Volume358
Issue number1-2
DOIs
Publication statusPublished - May 24 2002

ASJC Scopus subject areas

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

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