Derivation of the electronic nonadiabatic coupling field in molecular systems: An algebraic-vectorial approach

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Abstract

Ab initio results were analyzed to show that nonadiabatic coupling terms (NACT) were formed at the ci-points of the system. It was proved that the spatial distribution of the NACTs in a given region was created solely at the ci points in that region and the rest was a matter of vector-algebra. The numerical treatment was carried out with respect to the three lower states of H3. The vector-algebra results were found to be in agreement with the ab initio results.

Original languageEnglish
Pages (from-to)8420-8424
Number of pages5
JournalJournal of Chemical Physics
Volume120
Issue number18
DOIs
Publication statusPublished - May 8 2004

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ASJC Scopus subject areas

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

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