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The algebraic structure of quantum‐chemical reaction mechanisms
Author(s) -
Mezey Paul G.
Publication year - 1984
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.560260812
Subject(s) - hypersurface , algebraic structure , algebraic number , pure mathematics , quantum , mathematics , topology (electrical circuits) , work (physics) , algebra over a field , theoretical physics , physics , quantum mechanics , combinatorics , mathematical analysis
In earlier studies continuous deformations (homotopies) of reaction paths on potential‐energy hypersurfaces and families of homotopically equivalent reaction paths have been used to investigate a group of fundamental reaction mechanisms intrinsic to the hypersurface. Using some of the above results, in this work we shall demonstrate that the catchment region topology (within which chemical species are represented by open domains of the potential surface) admits a unique algebraic structure of reaction paths . This algebraic structure (a groupoid and its subgroups ) establishes a link between two earlier representations, and gives some insight into the relations between various reaction mechanisms.