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Comments on energy minimization in subspaces of coordinates and on “chemical hysteresis”
Author(s) -
Bálint I.,
Bán M. I.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240204
Subject(s) - linear subspace , minification , energy minimization , subspace topology , energy (signal processing) , path (computing) , hysteresis , function (biology) , mathematics , computer science , physics , mathematical optimization , computational chemistry , chemistry , mathematical analysis , geometry , quantum mechanics , evolutionary biology , biology , programming language
Using partial minimization of the potential energy function, the determination of the points of the reaction path does not often lead to unambiguous results. The reason is that the subspace of the coordinates where the minimization takes place cannot be arbitrarily chosen.