Abstract
Local and global topological criteria for the existence or non-existence of “potential defying” chemical species are investigated. The number and type of chemical structures which are not indicated by the qualitative features of potential surfaces and which owe their existence to an interplay of vibrational stabilization and destabilization in various domains of potential surfaces are related to topological invariants of compact manifolds. The topological analysis implies that potential defying species (including both stable and transition structures) never occur alone, but several of them occur simultaneously. Conditions are given for the minimum number of potential defying species of various types.
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Mezey, P.G. The topology of energy hypersurfaces V. Potential-defying chemical species: a global analysis of vibrational stabilization and destabilization on potential energy hypersurfaces. Theoret. Chim. Acta 67, 115–136 (1985). https://doi.org/10.1007/BF00547898
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DOI: https://doi.org/10.1007/BF00547898