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Critical points and reaction paths characterization on a potential energy hypersurface
Author(s) -
Marie-Noëlle Ramquet,
Georges Dive,
D. Dehareng
Publication year - 2000
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.481046
Subject(s) - hessian matrix , hypersurface , maxima and minima , inflection point , saddle point , mathematics , eigenvalues and eigenvectors , context (archaeology) , bifurcation , pure mathematics , mathematical analysis , nonlinear system , geometry , physics , biology , paleontology , quantum mechanics
Most of the time, the definitions of minima, saddle points or more generally order p (p=0,…,n) critical points, do not mention the possibility of having zero Hessian eigenvalues. This feature reflects some flatness of the potential energy hypersurface in a special eigendirection which is not often taken into account. Thus, the definitions of critical points are revisited in a more general framework within this context. The concepts of bifurcation points, branching points, and valley ridge inflection points are investigated. New definitions based on the mathematical formulation of the reaction path are given and some of their properties are outlined.

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