The Curl-Divergence equations for the electronic non-adiabatic coupling terms: Study of the C2H molecule and the H2 + H system

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

This Letter is part of an effort to use the Curl equations to calculate non-adiabatic coupling terms, subject to ab initio boundary conditions. As examples we consider two-state, planar, systems characterized by two coordinates, θ and q and treat the corresponding non-adiabatic coupling terms,namely, τθ(q,θ) and τq(q, θ). The theory, which yields τq(q,θ) once τθ(q,θ) is given, is applied to three cases: an analytical model and two ab initio treatments - one for the C2H molecule and one for the H + H2 molecular system. In all three cases encouraging agreements were obtained between the theoretical τq(q,θ) values and the ab initio ones.

Original languageEnglish
Pages (from-to)177-185
Number of pages9
JournalChemical Physics Letters
Volume367
Issue number1-2
DOIs
Publication statusPublished - Jan 2 2003

ASJC Scopus subject areas

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

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