Electron density: historical remarks with a focus on the Berlin school

Abstract

Abstract The history of electron density (ED) research is surveyed and its historical highlights in the 20th century are summarized. The progress, reached at the beginnig of the 21st century, is described including contributions from the Berlin school. Key experimental advances concern X-ray sources and synchrotron radiation, measuring reflection data at very low temperatures (down to ~10 K), as well as the introduction of area detectors. Methodological progress was reached by new software systems for the refinement and analysis of ED data sets. This allowed to obtain quantitative ED properties, making use of Bader’s Quantum Theory of Atoms in Molecules (QTAIM). More recently methods, which combine experimental X-ray data and quantum-chemically derived wave functions, established the rapidly developing new field of “Quantum Crystallography.”