ISSN:
1432-2234
Keywords:
Catchment regions
;
Potential energy surfaces
;
Reaction paths
;
Chemical structure
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The space of internal coordinates of a molecular system is partitioned into catchment regions of various critical points of the energy hypersurface. The partitioning is based on an ordering of steepest descent paths into equivalence classes. The properties of these catchment regions and their boundaries are analyzed and the concepts of chemical structure, reaction path and reaction mechanism are discussed within the framework of the Born-Oppenheimer and energy hypersurface approximations. Relations between catchment regions and the chemically important reactive domains of energy hypersurfaces, as well as models for “branching” of reaction mechanisms, caused by instability domainsD μ, μ ≥ 1, are investigated.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00553581
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