Potential energy surface; critical points; bifurcation points
Abstract :
[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].
Disciplines :
Chemistry
Author, co-author :
Ramquet, Marie-Noëlle
Dive, Georges ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Language :
English
Title :
Critical points and reaction paths characterization on a potential energy hypersurface
Publication date :
2000
Journal title :
Journal of Chemical Physics
ISSN :
0021-9606
eISSN :
1089-7690
Publisher :
American Institute of Physics, New York, United States - New York
Volume :
112
Issue :
11
Pages :
4923-4934
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE] FRIA - Fonds pour la Formation à la Recherche dans l'Industrie et dans l'Agriculture [BE]
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