The differentiable manifold model of quantum‐chemical reaction networks

The methods of general and differential topology (topology ≈ “rubber geometry”) are particularly suitable for the quantum‐mechanical description of nonrigid molecular systems. The concept of nuclear configuration space 3 N R is replaced by a metric space M and subsequently by a topological space ( M , T C ) where points of nuclear geometries, as fundamental entities, are replaced by open sets. These open sets provide a quantum‐mechanical description of molecular structures, reaction mechanisms, and reaction networks. Exploiting the special properties of the metric of M , the topological space ( M , T C ) can be provided with a differentiable manifold structure. This differentiable manifold is proposed as a common basis for both local and global analysis of reacting molecular systems.