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On the computation of stationary points on potential energy hypersurfaces
Author(s) -
Kliesch Wolfgang,
Schenk Klaus,
Heidrich Dietmar,
Dachsel Holger
Publication year - 1988
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540090803
Subject(s) - saddle point , maxima and minima , computation , stationary point , nonlinear system , potential energy , energy (signal processing) , quantum , energy transfer , computational chemistry , quantum chemical , proton , mathematics , statistical physics , physics , mathematical analysis , classical mechanics , quantum mechanics , chemistry , algorithm , geometry , chemical physics , molecule
In this article, a modification of a procedure proposed by Zirrilli et al. for solving nonlinear equations is presented. The method permits the computation of minima and saddle points of energy functionals. The Müller‐Brown test potential and the quantum chemical description of some proton transfer reactions are given as examples.