Reaction mechanisms hypersurface topology

The number of points of a potential energy hypersurface E(K) where the energy gradient vanishes (the critical points of E) and the relative location of these points are of special importance in the study of reaction paths and reaction mechanisms. The Morse inequalities of algebraic topology provide lower bounds for the number of critical points of various types, e.g., minima, saddle points of one or more negative canonical curvatures [30-32]. [Pg.12]

The concepts of homotopy, homotopical equivalence, and homotopy equivalence classes are the main topological tools for the construction of quantum chemical reaction mechanisms within the potential energy hypersurface model. [Pg.21]