Critical level topology of energy hypersurfaces

Theoretical Chemistry Accounts - Tập 60 - Trang 97-110 - 1981
Paul G. Mezey1
1Department of Chemistry and Chemical Engineering, University of Saskatchewan, Saskatoon, Canada

Tóm tắt

Topologies are introduced into the nuclear configuration space R of molecular systems, based upon equipotential contour hypersurfaces on the otential energy hypersurface E. Critical level topologies T fc and T fc′, based upon the number and distribution of various critical points of E, are of particular importance, since they represent convenient yet rigorous mathematical models for relations between elementary reaction mechanisms, and for relations between open sets of nuclear geometries which are classically accessible at a given total energy.

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