ISSN:
1432-2234
Keywords:
Reaction topology
;
Potential energy surfaces
;
Reaction path
;
Chemical structure
;
Reaction mechanism
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Some of the basic notions of chemistry, associated with an energy function of several variables, are shown to be of topological character. Properties of potential energy hypersurfaces, structural relations, models for interconversion processes and transformations between such models suggest a topological theory (reaction topology) for the analysis of potential energy hypersurfaces. By introducing appropriate topologies into the nuclear configuration spaceR and equivalent topologies on the energy hypersurfaceE, rigorous definitions are given for fundamental chemical concepts such asmolecular structure andreaction mechanism. These definitions are based on the properties of the expectation value of energy, a quantum mechanical observable. Topologies based on curvature, structural and energetic relations of the energy hypersurface are proposed for a theoretical interpretation of molecular processes.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00581478
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