Reaction topology of excited state potential energy hypersurfaces

Abstract

Topology ("rubber geometry") is an exceptionally suitable mathematical framework for a global quantum chemical description of the fundamental relations between nonrigid molecular systems, chemical reactions, and many photochemical processes. In Reaction Topology the concept of nuclear geometry is replaced by open subsets of an abstract nuclear configuration space nR. The ground and various excited state energy expectation value functionals induce a sequence of topologies in the nuclear configuration space nR, leading to a consistent topological description of molecular structure, excimers, exciplexes, and reaction mechanisms. Utilizing earlier results on topological properties of the abstract nuclear charge space wZ, a theorem is proven on the ordering of excited state potential energy hypersurfaces for sequences of isoelectronic molecules.