The step and slide method for finding saddle points on multidimensional potential surfaces

Radu A. Miron, Kristen A. Fichthorn

Research output: Contribution to journalArticle

40 Scopus citations

Abstract

A new method for finding saddle points, based on isoenergetic hypersurfaces, is presented. The method can be applied for probing complex potential surfaces with many minima and saddle points, provided certain precautions are taken in order to detect the presence of intermediate minima and multiple MEPs. In serveral test cases, the method proved to be efficient in quickly bracketing the transition state potential, being comparable in that respect to other community used methods.

Original languageEnglish (US)
Pages (from-to)8742-8747
Number of pages6
JournalJournal of Chemical Physics
Volume115
Issue number19
DOIs
StatePublished - Nov 15 2001

All Science Journal Classification (ASJC) codes

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

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