The topology of catchment regions of potential energy hypersurfaces

Authors
Citation
Pg. Mezey, The topology of catchment regions of potential energy hypersurfaces, THEOR CH AC, 102(1-6), 1999, pp. 279-284
Citations number
27
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEORETICAL CHEMISTRY ACCOUNTS
ISSN journal
1432881X → ACNP
Volume
102
Issue
1-6
Year of publication
1999
Pages
279 - 284
Database
ISI
SICI code
1432-881X(199906)102:1-6<279:TTOCRO>2.0.ZU;2-U
Abstract
A simple proof is presented for a fundamental topological property of catch ment regions of potential energy hypersurfaces: each catchment region C(lam bda, i), representing a chemical species and its conformational range on th e potential energy hypersurface, is simply k-connected for each dimension k = 1,2,...3N - 6 - lambda, where i is the index of the catchment region. Th e consequences of this property on the structure of the fundamental group o f reaction mechanisms (the one-dimensional homotopy group of reaction paths ) is discussed.