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Gradient extremal bifurcation and turning points: An application to the HCO potential energy surface

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  • Kent Bondensgård, University of Southern Denmark
  • ,
  • F. Jensen
Gradient extremals are curves on potential energy surfaces connecting points where the derivative of the gradient norm, subject to the constraint that the energy is constant, is zero. The bifurcation of such curves is analyzed, and exemplified by tracing out some of the gradient extremals on the HF/STO-3G surface for HCO. It is shown that gradient extremal following provides a semisystematic way of locating stationary points.
Original languageEnglish
JournalJournal of Chemical Physics
Pages (from-to)8025-8031
Number of pages7
Publication statusPublished - 1996
Externally publishedYes

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