On Topological Atoms and Bonds

Abstract

Here we explain elements of the Quantum Theory of Atoms in Molecules (QTAIM) to the novice, both student and interested research professional. In conceptual theoretical chemistry, QTAIM is the first approach to make extensive use the language of dynamical systems, as applied to the electron density, calculated or measured. However, QTAIM is part of a wider methodology called Quantum Chemical Topology (QCT), which houses about ten subfields. In order to enhance the didactic value of this chapter, it is written as a question-answer sequence. This contribution unfolds a “stream of consciousness” highlighting conceptual, mathematical, visual and philosophical aspects of the topological partitioning method, which is ultimately called QCT.