Reference : Critical points and reaction paths characterization on a potential energy hypersurface
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/2268/3974
Critical points and reaction paths characterization on a potential energy hypersurface
English
Ramquet, Marie-Noëlle [> > > >]
Dive, Georges mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
Dehareng, Dominique mailto [Université de Liège - ULg > > Centre d'ingénierie des protéines >]
2000
Journal of Chemical Physics
American Institute of Physics
112
11
4923-4934
Yes (verified by ORBi)
International
0021-9606
1089-7690
New York
NY
[en] Potential energy surface ; critical points ; bifurcation points
[en] 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. (C) 2000 American Institute of Physics. [S0021-9606(00)01110-7].
Politique Scientifique Fédérale (Belgique) = Belgian Federal Science Policy ; Fonds de la Recherche Scientifique (Communauté française de Belgique) - F.R.S.-FNRS ; Fonds pour la formation à la Recherche dans l'Industrie et dans l'Agriculture (Communauté française de Belgique) - FRIA
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http://hdl.handle.net/2268/3974

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