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A procedure for determining reaction paths and saddle points
Author(s) -
Bálint Imre,
Bán Miklós I.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560250405
Subject(s) - maxima and minima , saddle point , saddle , symmetry (geometry) , property (philosophy) , statistical physics , surface (topology) , computational chemistry , theoretical physics , computer science , mathematics , physics , mathematical optimization , chemistry , geometry , mathematical analysis , philosophy , epistemology
To determine reaction paths, a method that does not require the previous location of extrema is presented and illustrated by an example. The procedure is based on a local symmetry property of the potential surface.
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