Quantum topology. IV. Relation between the topological and energetic stabilities of molecular structures

摘要: The relation between the structural stability of a molecular system as determined by topological properties its charge distribution and energetic same potential energy hypersurface is studied. In general, it found that one may associate given structure with an open neighborhood energetically stable geometry system. A change in abrupt process, examples are which to occur immediate transition state geometry. These observations suggest topologically unstable structures correspond geometries Such correspondence can be rationalized terms Hellmann–Feynman theorem shown relate gradients gradient vector field density—the whose instabilities determine structure.