High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad

Abstract

Quantum chemistry can be used as a powerful link between theory and experiment for studying reactions in all areas of catalysis. The key feature of this approach is the combination of quantum chemistry with a range of high-level spectroscopic methods. This allows for conclusions to be reached that neither theory nor experiment would have been able to obtain in isolation.

Keywords: catalysis; high-level spectroscopy; philosophy of science; quantum chemistry; transition metals.