The electronic nonadiabatic coupling term: Can it be ignored in dynamic calculations?

G. J. Halász, A. Vibók, S. Suhai, M. Baer

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Abstract

Whereas the search for the degeneracy points which are better known as conical intersections (or ci-points) is usually carried out with a lot of devotion, the nonadiabatic coupling terms (NACTs) which together with the adiabatic potential energy surfaces appear in the nuclear Born-Oppenheimer- Schrödinger equation are ignored in most dynamical calculations. In the present article we consider two well known frameworks, namely, the semiclassical surface hopping method and the vibrational coupling model Hamiltonian that avoid the NACTs and examine to what extent, this procedure is justified.

Original languageEnglish
Article number244101
JournalJournal of Chemical Physics
Volume127
Issue number24
DOIs
Publication statusPublished - Dec 1 2007

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ASJC Scopus subject areas

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

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