ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560280306
