In this talk I will discuss a fundamentally new approach to explore the underlying quantum mechanical principles of chemical reaction rules by applying the mathematical language of topology to problems in chemical reaction dynamics. In particular, I will outline a topological classification of molecules and their chemical reactions, proposing that changes in topological invariants of molecules measure strong nonadiabatic couplings along the reaction path. To explore the connection between topological invariants and non-adiabaticity, I exemplify these ideas by discussing Woodward-Hoffman type reactions such as the conrotatory and disrotatory isomerization of cyclobutene using both model and ab-initio calculations.

Nonadiabaticity and topology in chemical reaction rules

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