Abstract.
A simple proof is presented for a fundamental topological property of catchment regions of potential energy hypersurfaces: each catchment region C(λ,i), representing a chemical species and its conformational range on the potential energy hypersurface, is simply k-connected for each dimension k=1,2,…3N−6−λ, where λ is the index of the catchment region. The consequences of this property on the structure of the fundamental group of reaction mechanisms (the one-dimensional homotopy group of reaction paths) is discussed.
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Received: 8 July 1998 / Accepted: 6 October 1998 / Published online: 23 February 1999
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Mezey, P. The topology of catchment regions of potential energy hypersurfaces. Theor Chem Acc 102, 279–284 (1999). https://doi.org/10.1007/s002140050499
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DOI: https://doi.org/10.1007/s002140050499