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Manifold theory of multidimensional potential surfaces
Author(s) -
Mezey Paul G.
Publication year - 1981
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.560200716
Subject(s) - manifold (fluid mechanics) , generalization , space (punctuation) , topological space , stability (learning theory) , chemical space , topology (electrical circuits) , mechanism (biology) , pure mathematics , physics , computational chemistry , mathematics , chemistry , computer science , quantum mechanics , mathematical analysis , combinatorics , mechanical engineering , machine learning , engineering , operating system , biochemistry , drug discovery
Local coordinate systems are introduced into open sets of topological spaces, defined for the nuclear configuration space R of polyatomic nuclear systems. The open sets are directly related to common chemical concepts, such as chemical structure, reaction mechanism, and stability of reaction paths. A topological model of molecules and chemical reactions is a generalization of the geometrical model, and is particularly suitable to account for the nonrigid nature of chemical structures. The coordinate neighborhoods defined on R and on its submanifolds represent the extent and natural limits for partial analyses of multidimensional potential surfaces.