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- W2070562744 abstract "The collection of families of equivalent reaction paths within the low lying regions of potential energy hypersurfaces can be characterized in terms of a group, the fundamental group of reaction mechanisms. This group is compared to the family of all general reaction mechanisms on a complete potential energy hypersurface (considering all nuclear configurations of a fixed set of nuclei). This latter family also has an algebraic structure (a groupoid) that contains a group for every reactant. This groupoid and its subgroups are defined in terms of sequences of open neighborhoods of critical points (representing chemical structures) on the hypersurface, and provide a complete algebraic description of all general reaction mechanisms. This approach simplifies the intractable problem of all possible reaction paths on a surface to a well defined algebraic problem of a discrete set of reaction mechanisms. The relevance of the approach to computer based quantum chemical synthesis planning is pointed out." @default.
- W2070562744 created "2016-06-24" @default.
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- W2070562744 date "1985-09-01" @default.
- W2070562744 modified "2023-09-27" @default.
- W2070562744 title "A comparison of two group theoretical models of reaction mechanisms on potential surfaces" @default.
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- W2070562744 doi "https://doi.org/10.1002/qua.560280306" @default.
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