Critical points and reaction paths characterization on a potential energy hypersurface

Ramquet, Marie-Noëlle; Dive, Georges; Dehareng, Dominique

doi:10.1063/1.481046

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Critical points and reaction paths characterization on a potential energy hypersurface

Ramquet, Marie-Noëlle; Dive, Georges; Dehareng, Dominique

2000 • In Journal of Chemical Physics, 112 (11), p. 4923-4934

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https://hdl.handle.net/2268/3974

DOI
10.1063/1.481046

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Keywords :

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 :

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
FRIA - Fonds pour la Formation à la Recherche dans l'Industrie et dans l'Agriculture

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since 09 January 2009

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