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The topology of energy hypersurfaces IV. Generator sets for the fundamental group of reaction mechanisms and the complete set of reaction paths (1985)

Mezey, Paul G.

Springer

Theoretical chemistry accounts 67 (1985), S. 91-113

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ISSN: 1432-2234

Keywords: Reaction mechanisms ; synthesis planning ; molecular design ; potential surfaces ; reaction path

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract A countable set of distinguished fundamental reaction mechanisms on a potential surface serves as the set of generators for the fundamental group of reaction mechanisms. The effects of a change in the upper limit for energy on such groups are described with the aid of a lower semilattice, introduced into the family of all fundamental groups of reaction mechanisms, supported by the given potential energy surface. The algebraic structure of all reaction paths is described with the aid of groupoids and various subgroupoids and semigroups derived from them.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00547897

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